4-N,4-N-dicyclohexyl-1-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzene-1,4-dicarboxamide

C31H37N3O2S — CID 4531775

IUPAC4-N,4-N-dicyclohexyl-1-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzene-1,4-dicarboxamide
SMILESO=C(NCCc1nc(-c2ccccc2)cs1)c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C31H37N3O2S/c35-30(32-21-20-29-33-28(22-37-29)23-10-4-1-5-11-23)24-16-18-25(19-17-24)31(36)34(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1,4-5,10-11,16-19,22,26-27H,2-3,6-9,12-15,20-21H2,(H,32,35)
InChIKeyXRSAECBZQWZEEY-UHFFFAOYSA-N
MW515.72 g/mol
LogP6.89
Rot. Bonds8

About 4-N,4-N-dicyclohexyl-1-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzene-1,4-dicarboxamide

4-N,4-N-dicyclohexyl-1-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzene-1,4-dicarboxamide (PubChem CID 4531775) has the molecular formula C31H37N3O2S and a molecular weight of 515.72 g/mol. Its IUPAC name is 4-N,4-N-dicyclohexyl-1-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N,4-N-dicyclohexyl-1-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzene-1,4-dicarboxamide
PubChem CID4531775
Molecular FormulaC31H37N3O2S
Molecular Weight515.72 g/mol
Exact Mass515.26
IUPAC Name4-N,4-N-dicyclohexyl-1-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzene-1,4-dicarboxamide
SMILESO=C(NCCc1nc(-c2ccccc2)cs1)c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C31H37N3O2S/c35-30(32-21-20-29-33-28(22-37-29)23-10-4-1-5-11-23)24-16-18-25(19-17-24)31(36)34(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1,4-5,10-11,16-19,22,26-27H,2-3,6-9,12-15,20-21H2,(H,32,35)
InChIKeyXRSAECBZQWZEEY-UHFFFAOYSA-N
XLogP6.89
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.72
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 1497759
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(3S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]oxolane-3-carboxamide
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N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-2-thiophen-2-ylacetamide
CID 110440328
3-(dimethylamino)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
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CID 1497766
N-[2-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]ethyl]-4-fluorobenzamide
CID 110351853
(9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dicyclohexyl-1-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N,4-N-dicyclohexyl-1-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzene-1,4-dicarboxamide (CID 4531775) is 4-N,4-N-dicyclohexyl-1-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N,4-N-dicyclohexyl-1-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N,4-N-dicyclohexyl-1-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzene-1,4-dicarboxamide is O=C(NCCc1nc(-c2ccccc2)cs1)c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of 4-N,4-N-dicyclohexyl-1-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzene-1,4-dicarboxamide?
The InChIKey is XRSAECBZQWZEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2S/c35-30(32-21-20-29-33-28(22-37-29)23-10-4-1-5-11-23)24-16-18-25(19-17-24)31(36)34(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1,4-5,10-11,16-19,22,26-27H,2-3,6-9,12-15,20-21H2,(H,32,35).
What are the key properties of 4-N,4-N-dicyclohexyl-1-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzene-1,4-dicarboxamide?
4-N,4-N-dicyclohexyl-1-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzene-1,4-dicarboxamide has a molecular weight of 515.72 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dicyclohexyl-1-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 4531775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).