1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one

C134H136N24O6S6 — CID 158601793

About 1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one

1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one (PubChem CID 158601793) has the molecular formula C134H136N24O6S6 and a molecular weight of 2371.13 g/mol. Its IUPAC name is 1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one
• PubChem CID: 158601793
• Molecular Formula: C134H136N24O6S6
• Molecular Weight: 2371.13 g/mol
• Exact Mass: 2368.94
• IUPAC Name: 1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one
• SMILES: C=S1(=O)CCN(c2ccc(Cc3cnc(N4CCc5ccc(N6CCCC6=O)cc5C4)s3)cc2)CC1.Cc1nnc(-c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)o1.O=C1CCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(-c4ncccn4)cc3)s1)CC2.O=C1CCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(-n4cccn4)cc3)s1)CC2.O=C1CCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(N4CCCCC4)cc3)s1)CC2
• InChI: InChI=1S/C28H32N4O2S2.C28H32N4OS.C27H25N5OS.C26H25N5OS.C25H22N6OS/c1-36(34)15-13-30(14-16-36)24-7-4-21(5-8-24)17-26-19-29-28(35-26)31-12-10-22-6-9-25(18-23(22)20-31)32-11-2-3-27(32)33;33-27-5-4-15-32(27)25-11-8-22-12-16-31(20-23(22)18-25)28-29-19-26(34-28)17-21-6-9-24(10-7-21)30-13-2-1-3-14-30;33-25-3-1-13-32(25)23-9-8-20-10-14-31(18-22(20)16-23)27-30-17-24(34-27)15-19-4-6-21(7-5-19)26-28-11-2-12-29-26;32-25-3-1-12-30(25)23-9-6-20-10-14-29(18-21(20)16-23)26-27-17-24(33-26)15-19-4-7-22(8-5-19)31-13-2-11-28-31;1-17-28-29-24(32-17)20-6-5-19-9-12-30(16-21(19)14-20)25-26-15-23(33-25)13-18-3-7-22(8-4-18)31-11-2-10-27-31/h4-9,18-19H,1-3,10-17,20H2;6-11,18-19H,1-5,12-17,20H2;2,4-9,11-12,16-17H,1,3,10,13-15,18H2;2,4-9,11,13,16-17H,1,3,10,12,14-15,18H2;2-8,10-11,14-15H,9,12-13,16H2,1H3
• InChIKey: HVSKZZBEJYPXPM-UHFFFAOYSA-N
• XLogP: 23.70
• TPSA: 285.78 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2371.13
LogP ≤ 5	23.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one?

The IUPAC name of 1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one (CID 158601793) is 1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one?

The canonical SMILES for 1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one is C=S1(=O)CCN(c2ccc(Cc3cnc(N4CCc5ccc(N6CCCC6=O)cc5C4)s3)cc2)CC1.Cc1nnc(-c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)o1.O=C1CCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(-c4ncccn4)cc3)s1)CC2.O=C1CCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(-n4cccn4)cc3)s1)CC2.O=C1CCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(N4CCCCC4)cc3)s1)CC2.

What is the InChIKey of 1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one?

The InChIKey is HVSKZZBEJYPXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S2.C28H32N4OS.C27H25N5OS.C26H25N5OS.C25H22N6OS/c1-36(34)15-13-30(14-16-36)24-7-4-21(5-8-24)17-26-19-29-28(35-26)31-12-10-22-6-9-25(18-23(22)20-31)32-11-2-3-27(32)33;33-27-5-4-15-32(27)25-11-8-22-12-16-31(20-23(22)18-25)28-29-19-26(34-28)17-21-6-9-24(10-7-21)30-13-2-1-3-14-30;33-25-3-1-13-32(25)23-9-8-20-10-14-31(18-22(20)16-23)27-30-17-24(34-27)15-19-4-6-21(7-5-19)26-28-11-2-12-29-26;32-25-3-1-12-30(25)23-9-6-20-10-14-29(18-21(20)16-23)26-27-17-24(33-26)15-19-4-7-22(8-5-19)31-13-2-11-28-31;1-17-28-29-24(32-17)20-6-5-19-9-12-30(16-21(19)14-20)25-26-15-23(33-25)13-18-3-7-22(8-4-18)31-11-2-10-27-31/h4-9,18-19H,1-3,10-17,20H2;6-11,18-19H,1-5,12-17,20H2;2,4-9,11-12,16-17H,1,3,10,13-15,18H2;2,4-9,11,13,16-17H,1,3,10,12,14-15,18H2;2-8,10-11,14-15H,9,12-13,16H2,1H3.

What are the key properties of 1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one?

1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one has a molecular weight of 2371.13 g/mol, XLogP of 23.70, 25 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;2-methyl-5-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3,4-oxadiazole;1-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one;1-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one is sourced from PubChem (CID 158601793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).