N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

C38H35N3O4S — CID 23596151

IUPACN-[4-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccc(-c3csc(NC(=O)C4(C)CC5c6ccccc6C4c4ccccc45)n3)c2)cc1OC
InChIInChI=1S/C38H35N3O4S/c1-38(21-30-26-11-4-6-13-28(26)34(38)29-14-7-5-12-27(29)30)36(43)41-37-40-31(22-46-37)24-9-8-10-25(20-24)35(42)39-18-17-23-15-16-32(44-2)33(19-23)45-3/h4-16,19-20,22,30,34H,17-18,21H2,1-3H3,(H,39,42)(H,40,41,43)
InChIKeyRYIRQINFEGQDJN-UHFFFAOYSA-N
MW629.78 g/mol
LogP7.43
Rot. Bonds9

About N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 23596151) has the molecular formula C38H35N3O4S and a molecular weight of 629.78 g/mol. Its IUPAC name is N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
PubChem CID23596151
Molecular FormulaC38H35N3O4S
Molecular Weight629.78 g/mol
Exact Mass629.23
IUPAC NameN-[4-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccc(-c3csc(NC(=O)C4(C)CC5c6ccccc6C4c4ccccc45)n3)c2)cc1OC
InChIInChI=1S/C38H35N3O4S/c1-38(21-30-26-11-4-6-13-28(26)34(38)29-14-7-5-12-27(29)30)36(43)41-37-40-31(22-46-37)24-9-8-10-25(20-24)35(42)39-18-17-23-15-16-32(44-2)33(19-23)45-3/h4-16,19-20,22,30,34H,17-18,21H2,1-3H3,(H,39,42)(H,40,41,43)
InChIKeyRYIRQINFEGQDJN-UHFFFAOYSA-N
XLogP7.43
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.78
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide with MolForge

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Related Compounds

N-[4-[3-(benzylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596107
N-[4-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596115
N-[4-[3-(cyclopentylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596062
15-methyl-N-[4-[3-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596103
N-[4-[3-[(6-methoxy-3-pyridinyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 10053809
N-[4-[3-[(4-methoxy-2-methylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 10077035
N-[4-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596159
N-[4-[3-[(2,5-dichlorophenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596077
15-methyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596040
N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596185
15-methyl-N-[4-[4-(2-phenylpropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596342
N-(3-methoxyphenyl)-6-[2-[(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)amino]-1,3-thiazol-4-yl]pyridine-2-carboxamide
CID 23596193

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The IUPAC name of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 23596151) is N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.
What is the SMILES notation for N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The canonical SMILES for N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is COc1ccc(CCNC(=O)c2cccc(-c3csc(NC(=O)C4(C)CC5c6ccccc6C4c4ccccc45)n3)c2)cc1OC.
What is the InChIKey of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The InChIKey is RYIRQINFEGQDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N3O4S/c1-38(21-30-26-11-4-6-13-28(26)34(38)29-14-7-5-12-27(29)30)36(43)41-37-40-31(22-46-37)24-9-8-10-25(20-24)35(42)39-18-17-23-15-16-32(44-2)33(19-23)45-3/h4-16,19-20,22,30,34H,17-18,21H2,1-3H3,(H,39,42)(H,40,41,43).
What are the key properties of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 629.78 g/mol, XLogP of 7.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 23596151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).