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

C36H31N3O3S — CID 10077035

IUPACN-[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
SMILESCOc1ccc(NC(=O)c2cccc(-c3csc(NC(=O)C4(C)CC5c6ccccc6C4c4ccccc45)n3)c2)c(C)c1
InChIInChI=1S/C36H31N3O3S/c1-21-17-24(42-3)15-16-30(21)37-33(40)23-10-8-9-22(18-23)31-20-43-35(38-31)39-34(41)36(2)19-29-25-11-4-6-13-27(25)32(36)28-14-7-5-12-26(28)29/h4-18,20,29,32H,19H2,1-3H3,(H,37,40)(H,38,39,41)
InChIKeyXXDITOMUGJTXFV-UHFFFAOYSA-N
MW585.73 g/mol
LogP8.01
Rot. Bonds6

About 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

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 (PubChem CID 10077035) has the molecular formula C36H31N3O3S and a molecular weight of 585.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID10077035
Molecular FormulaC36H31N3O3S
Molecular Weight585.73 g/mol
Exact Mass585.21
IUPAC NameN-[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
SMILESCOc1ccc(NC(=O)c2cccc(-c3csc(NC(=O)C4(C)CC5c6ccccc6C4c4ccccc45)n3)c2)c(C)c1
InChIInChI=1S/C36H31N3O3S/c1-21-17-24(42-3)15-16-30(21)37-33(40)23-10-8-9-22(18-23)31-20-43-35(38-31)39-34(41)36(2)19-29-25-11-4-6-13-27(25)32(36)28-14-7-5-12-26(28)29/h4-18,20,29,32H,19H2,1-3H3,(H,37,40)(H,38,39,41)
InChIKeyXXDITOMUGJTXFV-UHFFFAOYSA-N
XLogP8.01
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.73
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[(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-[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-(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
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-(6-methoxynaphthalen-1-yl)-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 10006257
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
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-[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-(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
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
(15R)-N-(2,4-dimethoxyphenyl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 1298429

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)c2cccc(-c3csc(NC(=O)C4(C)CC5c6ccccc6C4c4ccccc45)n3)c2)c(C)c1.
What is the InChIKey of 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?
The InChIKey is XXDITOMUGJTXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O3S/c1-21-17-24(42-3)15-16-30(21)37-33(40)23-10-8-9-22(18-23)31-20-43-35(38-31)39-34(41)36(2)19-29-25-11-4-6-13-27(25)32(36)28-14-7-5-12-26(28)29/h4-18,20,29,32H,19H2,1-3H3,(H,37,40)(H,38,39,41).
What are the key properties of 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?
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 has a molecular weight of 585.73 g/mol, XLogP of 8.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10077035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).