1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;5-methyl-1-(2-methylphenyl)-N-[6-[(4-pentanoylpiperazin-1-yl)methyl]quinolin-2-yl]triazole-4-carboxamide

C35H43N9O3S — CID 166156658

IUPAC1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;5-methyl-1-(2-methylphenyl)-N-[6-[(4-pentanoylpiperazin-1-yl)methyl]quinolin-2-yl]triazole-4-carboxamide
SMILESCCCCC(=O)N1CCN(Cc2ccc3nc(NC(=O)c4nnn(-c5ccccc5C)c4C)ccc3c2)CC1.O=C1NC2CSCC2N1
InChIInChI=1S/C30H35N7O2.C5H8N2OS/c1-4-5-10-28(38)36-17-15-35(16-18-36)20-23-11-13-25-24(19-23)12-14-27(31-25)32-30(39)29-22(3)37(34-33-29)26-9-7-6-8-21(26)2;8-5-6-3-1-9-2-4(3)7-5/h6-9,11-14,19H,4-5,10,15-18,20H2,1-3H3,(H,31,32,39);3-4H,1-2H2,(H2,6,7,8)
InChIKeyYJEVBVQQYCNIGZ-UHFFFAOYSA-N
MW669.86 g/mol
LogP4.30
Rot. Bonds8

About 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;5-methyl-1-(2-methylphenyl)-N-[6-[(4-pentanoylpiperazin-1-yl)methyl]quinolin-2-yl]triazole-4-carboxamide

1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;5-methyl-1-(2-methylphenyl)-N-[6-[(4-pentanoylpiperazin-1-yl)methyl]quinolin-2-yl]triazole-4-carboxamide (PubChem CID 166156658) has the molecular formula C35H43N9O3S and a molecular weight of 669.86 g/mol. Its IUPAC name is 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;5-methyl-1-(2-methylphenyl)-N-[6-[(4-pentanoylpiperazin-1-yl)methyl]quinolin-2-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;5-methyl-1-(2-methylphenyl)-N-[6-[(4-pentanoylpiperazin-1-yl)methyl]quinolin-2-yl]triazole-4-carboxamide
PubChem CID166156658
Molecular FormulaC35H43N9O3S
Molecular Weight669.86 g/mol
Exact Mass669.32
IUPAC Name1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;5-methyl-1-(2-methylphenyl)-N-[6-[(4-pentanoylpiperazin-1-yl)methyl]quinolin-2-yl]triazole-4-carboxamide
SMILESCCCCC(=O)N1CCN(Cc2ccc3nc(NC(=O)c4nnn(-c5ccccc5C)c4C)ccc3c2)CC1.O=C1NC2CSCC2N1
InChIInChI=1S/C30H35N7O2.C5H8N2OS/c1-4-5-10-28(38)36-17-15-35(16-18-36)20-23-11-13-25-24(19-23)12-14-27(31-25)32-30(39)29-22(3)37(34-33-29)26-9-7-6-8-21(26)2;8-5-6-3-1-9-2-4(3)7-5/h6-9,11-14,19H,4-5,10,15-18,20H2,1-3H3,(H,31,32,39);3-4H,1-2H2,(H2,6,7,8)
InChIKeyYJEVBVQQYCNIGZ-UHFFFAOYSA-N
XLogP4.30
TPSA137.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.86
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;5-methyl-1-(2-methylphenyl)-N-[6-[(4-pentanoylpiperazin-1-yl)methyl]quinolin-2-yl]triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;5-methyl-1-(2-methylphenyl)-N-[6-[(4-pentanoylpiperazin-1-yl)methyl]quinolin-2-yl]triazole-4-carboxamide?
The IUPAC name of 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;5-methyl-1-(2-methylphenyl)-N-[6-[(4-pentanoylpiperazin-1-yl)methyl]quinolin-2-yl]triazole-4-carboxamide (CID 166156658) is 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;5-methyl-1-(2-methylphenyl)-N-[6-[(4-pentanoylpiperazin-1-yl)methyl]quinolin-2-yl]triazole-4-carboxamide.
What is the SMILES notation for 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;5-methyl-1-(2-methylphenyl)-N-[6-[(4-pentanoylpiperazin-1-yl)methyl]quinolin-2-yl]triazole-4-carboxamide?
The canonical SMILES for 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;5-methyl-1-(2-methylphenyl)-N-[6-[(4-pentanoylpiperazin-1-yl)methyl]quinolin-2-yl]triazole-4-carboxamide is CCCCC(=O)N1CCN(Cc2ccc3nc(NC(=O)c4nnn(-c5ccccc5C)c4C)ccc3c2)CC1.O=C1NC2CSCC2N1.
What is the InChIKey of 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;5-methyl-1-(2-methylphenyl)-N-[6-[(4-pentanoylpiperazin-1-yl)methyl]quinolin-2-yl]triazole-4-carboxamide?
The InChIKey is YJEVBVQQYCNIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2.C5H8N2OS/c1-4-5-10-28(38)36-17-15-35(16-18-36)20-23-11-13-25-24(19-23)12-14-27(31-25)32-30(39)29-22(3)37(34-33-29)26-9-7-6-8-21(26)2;8-5-6-3-1-9-2-4(3)7-5/h6-9,11-14,19H,4-5,10,15-18,20H2,1-3H3,(H,31,32,39);3-4H,1-2H2,(H2,6,7,8).
What are the key properties of 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;5-methyl-1-(2-methylphenyl)-N-[6-[(4-pentanoylpiperazin-1-yl)methyl]quinolin-2-yl]triazole-4-carboxamide?
1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;5-methyl-1-(2-methylphenyl)-N-[6-[(4-pentanoylpiperazin-1-yl)methyl]quinolin-2-yl]triazole-4-carboxamide has a molecular weight of 669.86 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;5-methyl-1-(2-methylphenyl)-N-[6-[(4-pentanoylpiperazin-1-yl)methyl]quinolin-2-yl]triazole-4-carboxamide is sourced from PubChem (CID 166156658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).