tert-butyl (3S)-3-[[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C38H41Cl2N5O4S2 — CID 87354481

About tert-butyl (3S)-3-[[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 87354481) has the molecular formula C38H41Cl2N5O4S2 and a molecular weight of 766.82 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 87354481
• Molecular Formula: C38H41Cl2N5O4S2
• Molecular Weight: 766.82 g/mol
• Exact Mass: 765.20
• IUPAC Name: tert-butyl (3S)-3-[[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(=O)N(Sc1nc(-c2cccc(NC(=O)[C@@H]3Cc4ccccc4CN3C(=O)OC(C)(C)C)c2)cs1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C38H41Cl2N5O4S2/c1-24(46)45(30-14-16-43(17-15-30)21-25-12-13-31(39)32(40)18-25)51-36-42-33(23-50-36)27-10-7-11-29(19-27)41-35(47)34-20-26-8-5-6-9-28(26)22-44(34)37(48)49-38(2,3)4/h5-13,18-19,23,30,34H,14-17,20-22H2,1-4H3,(H,41,47)/t34-/m0/s1
• InChIKey: BRXPJTAYHJZSTP-UMSFTDKQSA-N
• XLogP: 8.94
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.82
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 87354481) is tert-butyl (3S)-3-[[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(=O)N(Sc1nc(-c2cccc(NC(=O)[C@@H]3Cc4ccccc4CN3C(=O)OC(C)(C)C)c2)cs1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of tert-butyl (3S)-3-[[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is BRXPJTAYHJZSTP-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H41Cl2N5O4S2/c1-24(46)45(30-14-16-43(17-15-30)21-25-12-13-31(39)32(40)18-25)51-36-42-33(23-50-36)27-10-7-11-29(19-27)41-35(47)34-20-26-8-5-6-9-28(26)22-44(34)37(48)49-38(2,3)4/h5-13,18-19,23,30,34H,14-17,20-22H2,1-4H3,(H,41,47)/t34-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl (3S)-3-[[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 766.82 g/mol, XLogP of 8.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 87354481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).