N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide

C28H21IN2OS — CID 142854003

IUPACN-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide
SMILESCC1(C(=O)Nc2nc(-c3ccc(I)cc3)cs2)CC23c4ccccc4C2c2ccccc2C13
InChIInChI=1S/C28H21IN2OS/c1-27(25(32)31-26-30-22(14-33-26)16-10-12-17(29)13-11-16)15-28-21-9-5-4-8-20(21)23(28)18-6-2-3-7-19(18)24(27)28/h2-14,23-24H,15H2,1H3,(H,30,31,32)
InChIKeyJEDOJWJLMCNIHJ-UHFFFAOYSA-N
MW560.46 g/mol
LogP6.94
Rot. Bonds3

About N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide

N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide (PubChem CID 142854003) has the molecular formula C28H21IN2OS and a molecular weight of 560.46 g/mol. Its IUPAC name is N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide
PubChem CID142854003
Molecular FormulaC28H21IN2OS
Molecular Weight560.46 g/mol
Exact Mass560.04
IUPAC NameN-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide
SMILESCC1(C(=O)Nc2nc(-c3ccc(I)cc3)cs2)CC23c4ccccc4C2c2ccccc2C13
InChIInChI=1S/C28H21IN2OS/c1-27(25(32)31-26-30-22(14-33-26)16-10-12-17(29)13-11-16)15-28-21-9-5-4-8-20(21)23(28)18-6-2-3-7-19(18)24(27)28/h2-14,23-24H,15H2,1H3,(H,30,31,32)
InChIKeyJEDOJWJLMCNIHJ-UHFFFAOYSA-N
XLogP6.94
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.46
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide with MolForge

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Related Compounds

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-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
15-methyl-8-nitro-N-[4-(3-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 11599166
9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide;9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid
CID 162284456
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
15-ethyl-N-[4-[4-(ethylcarbamoyl)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 142854056
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-(ethenylcarbamothioyl)-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide
CID 142853876
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide
CID 11487076
8-cyano-15-methyl-N-[4-(4-pyridin-4-ylbenzoyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 88972673
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-(1-benzothiophen-3-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 23596200

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide?
The IUPAC name of N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide (CID 142854003) is N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide.
What is the SMILES notation for N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide?
The canonical SMILES for N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide is CC1(C(=O)Nc2nc(-c3ccc(I)cc3)cs2)CC23c4ccccc4C2c2ccccc2C13.
What is the InChIKey of N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide?
The InChIKey is JEDOJWJLMCNIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21IN2OS/c1-27(25(32)31-26-30-22(14-33-26)16-10-12-17(29)13-11-16)15-28-21-9-5-4-8-20(21)23(28)18-6-2-3-7-19(18)24(27)28/h2-14,23-24H,15H2,1H3,(H,30,31,32).
What are the key properties of N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide?
N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide has a molecular weight of 560.46 g/mol, XLogP of 6.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide is sourced from PubChem (CID 142854003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).