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

C33H29N5O2S — CID 23596159

IUPACN-[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
SMILESCC1(C(=O)Nc2nc(-c3ccc(C(=O)NCCc4cnc[nH]4)cc3)cs2)CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C33H29N5O2S/c1-33(16-27-23-6-2-4-8-25(23)29(33)26-9-5-3-7-24(26)27)31(40)38-32-37-28(18-41-32)20-10-12-21(13-11-20)30(39)35-15-14-22-17-34-19-36-22/h2-13,17-19,27,29H,14-16H2,1H3,(H,34,36)(H,35,39)(H,37,38,40)
InChIKeyCSJIPWGOJPUIIM-UHFFFAOYSA-N
MW559.70 g/mol
LogP6.13
Rot. Bonds7

About 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

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 (PubChem CID 23596159) has the molecular formula C33H29N5O2S and a molecular weight of 559.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID23596159
Molecular FormulaC33H29N5O2S
Molecular Weight559.70 g/mol
Exact Mass559.20
IUPAC NameN-[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
SMILESCC1(C(=O)Nc2nc(-c3ccc(C(=O)NCCc4cnc[nH]4)cc3)cs2)CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C33H29N5O2S/c1-33(16-27-23-6-2-4-8-25(23)29(33)26-9-5-3-7-24(26)27)31(40)38-32-37-28(18-41-32)20-10-12-21(13-11-20)30(39)35-15-14-22-17-34-19-36-22/h2-13,17-19,27,29H,14-16H2,1H3,(H,34,36)(H,35,39)(H,37,38,40)
InChIKeyCSJIPWGOJPUIIM-UHFFFAOYSA-N
XLogP6.13
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.70
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[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-(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-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-[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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C(=O)Nc2nc(-c3ccc(C(=O)NCCc4cnc[nH]4)cc3)cs2)CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of 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?
The InChIKey is CSJIPWGOJPUIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O2S/c1-33(16-27-23-6-2-4-8-25(23)29(33)26-9-5-3-7-24(26)27)31(40)38-32-37-28(18-41-32)20-10-12-21(13-11-20)30(39)35-15-14-22-17-34-19-36-22/h2-13,17-19,27,29H,14-16H2,1H3,(H,34,36)(H,35,39)(H,37,38,40).
What are the key properties of 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?
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 has a molecular weight of 559.70 g/mol, XLogP of 6.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23596159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).