4-cyano-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

C35H41N3O2S — CID 142431040

IUPAC4-cyano-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(C#N)CC3)c3cccc(-c4cnc(C5CC5)s4)c3)CC2)cc1C
InChIInChI=1S/C35H41N3O2S/c1-23-18-29(16-17-32(23)40-2)26-10-8-25(9-11-26)22-38(35(39)28-12-6-24(20-36)7-13-28)31-5-3-4-30(19-31)33-21-37-34(41-33)27-14-15-27/h3-5,16-19,21,24-28H,6-15,22H2,1-2H3
InChIKeyWBQZINDXIPNBRD-UHFFFAOYSA-N
MW567.80 g/mol
LogP8.64
Rot. Bonds8

About 4-cyano-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

4-cyano-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (PubChem CID 142431040) has the molecular formula C35H41N3O2S and a molecular weight of 567.80 g/mol. Its IUPAC name is 4-cyano-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
PubChem CID142431040
Molecular FormulaC35H41N3O2S
Molecular Weight567.80 g/mol
Exact Mass567.29
IUPAC Name4-cyano-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(C#N)CC3)c3cccc(-c4cnc(C5CC5)s4)c3)CC2)cc1C
InChIInChI=1S/C35H41N3O2S/c1-23-18-29(16-17-32(23)40-2)26-10-8-25(9-11-26)22-38(35(39)28-12-6-24(20-36)7-13-28)31-5-3-4-30(19-31)33-21-37-34(41-33)27-14-15-27/h3-5,16-19,21,24-28H,6-15,22H2,1-2H3
InChIKeyWBQZINDXIPNBRD-UHFFFAOYSA-N
XLogP8.64
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.80
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-cyano-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (CID 142431040) is 4-cyano-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-cyano-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-cyano-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(C#N)CC3)c3cccc(-c4cnc(C5CC5)s4)c3)CC2)cc1C.
What is the InChIKey of 4-cyano-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is WBQZINDXIPNBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O2S/c1-23-18-29(16-17-32(23)40-2)26-10-8-25(9-11-26)22-38(35(39)28-12-6-24(20-36)7-13-28)31-5-3-4-30(19-31)33-21-37-34(41-33)27-14-15-27/h3-5,16-19,21,24-28H,6-15,22H2,1-2H3.
What are the key properties of 4-cyano-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
4-cyano-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 567.80 g/mol, XLogP of 8.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142431040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).