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

C36H45N3O4S — CID 135330226

IUPAC[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-methylcarbamate
SMILESCNC(=O)OC1CCC(C(=O)N(CC2CCC(c3ccc(OC)c(C)c3)CC2)c2cccc(-c3cnc(C4CC4)s3)c2)CC1
InChIInChI=1S/C36H45N3O4S/c1-23-19-28(15-18-32(23)42-3)25-9-7-24(8-10-25)22-39(35(40)27-13-16-31(17-14-27)43-36(41)37-2)30-6-4-5-29(20-30)33-21-38-34(44-33)26-11-12-26/h4-6,15,18-21,24-27,31H,7-14,16-17,22H2,1-3H3,(H,37,41)
InChIKeyNAJJFHNMUCGQJY-UHFFFAOYSA-N
MW615.84 g/mol
LogP8.23
Rot. Bonds9

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

[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-methylcarbamate (PubChem CID 135330226) has the molecular formula C36H45N3O4S and a molecular weight of 615.84 g/mol. Its IUPAC name is [4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-methylcarbamate.

Molecular Properties

Compound Name[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-methylcarbamate
PubChem CID135330226
Molecular FormulaC36H45N3O4S
Molecular Weight615.84 g/mol
Exact Mass615.31
IUPAC Name[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-methylcarbamate
SMILESCNC(=O)OC1CCC(C(=O)N(CC2CCC(c3ccc(OC)c(C)c3)CC2)c2cccc(-c3cnc(C4CC4)s3)c2)CC1
InChIInChI=1S/C36H45N3O4S/c1-23-19-28(15-18-32(23)42-3)25-9-7-24(8-10-25)22-39(35(40)27-13-16-31(17-14-27)43-36(41)37-2)30-6-4-5-29(20-30)33-21-38-34(44-33)26-11-12-26/h4-6,15,18-21,24-27,31H,7-14,16-17,22H2,1-3H3,(H,37,41)
InChIKeyNAJJFHNMUCGQJY-UHFFFAOYSA-N
XLogP8.23
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.84
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-methylcarbamate with MolForge

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Related Compounds

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
N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide;N-methylethenamine;molecular hydrogen
CID 142431005
[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl] N,N-dimethylcarbamate
CID 135330366
[2-[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]-2-hydroxyethyl] carbamate
CID 164710963
4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 135330456
N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-1-(2-hydroxypropanoylamino)-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-1λ3-iodinane-4-carboxamide
CID 142431219
[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl] hydrogen carbonate
CID 164710968
4-hydroxy-N-[3-[2-(2-hydroxyethoxy)-1,3-thiazol-5-yl]phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
CID 146501757
[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid
CID 135330463
4-(2-aminoacetyl)imino-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
CID 142431169
5-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazole-2-carboxamide
CID 146501783
N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
CID 142430409

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-methylcarbamate?
The IUPAC name of [4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-methylcarbamate (CID 135330226) is [4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-methylcarbamate.
What is the SMILES notation for [4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-methylcarbamate?
The canonical SMILES for [4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-methylcarbamate is CNC(=O)OC1CCC(C(=O)N(CC2CCC(c3ccc(OC)c(C)c3)CC2)c2cccc(-c3cnc(C4CC4)s3)c2)CC1.
What is the InChIKey of [4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-methylcarbamate?
The InChIKey is NAJJFHNMUCGQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O4S/c1-23-19-28(15-18-32(23)42-3)25-9-7-24(8-10-25)22-39(35(40)27-13-16-31(17-14-27)43-36(41)37-2)30-6-4-5-29(20-30)33-21-38-34(44-33)26-11-12-26/h4-6,15,18-21,24-27,31H,7-14,16-17,22H2,1-3H3,(H,37,41).
What are the key properties of [4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-methylcarbamate?
[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-methylcarbamate has a molecular weight of 615.84 g/mol, XLogP of 8.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-methylcarbamate is sourced from PubChem (CID 135330226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).