1-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-methylamino]cyclohexane-1-carboxylic acid

C18H23N3O3S — CID 120539486

IUPAC1-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCc1cc(C(=O)N(C)C2(C(=O)O)CCCCC2)c(C)n1-c1nccs1
InChIInChI=1S/C18H23N3O3S/c1-12-11-14(13(2)21(12)17-19-9-10-25-17)15(22)20(3)18(16(23)24)7-5-4-6-8-18/h9-11H,4-8H2,1-3H3,(H,23,24)
InChIKeyBOHGOIHHCRNOGM-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.41
Rot. Bonds4

About 1-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-methylamino]cyclohexane-1-carboxylic acid

1-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120539486) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
PubChem CID120539486
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name1-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCc1cc(C(=O)N(C)C2(C(=O)O)CCCCC2)c(C)n1-c1nccs1
InChIInChI=1S/C18H23N3O3S/c1-12-11-14(13(2)21(12)17-19-9-10-25-17)15(22)20(3)18(16(23)24)7-5-4-6-8-18/h9-11H,4-8H2,1-3H3,(H,23,24)
InChIKeyBOHGOIHHCRNOGM-UHFFFAOYSA-N
XLogP3.41
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-methylamino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543872
N,N-diethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78881613
N-(1-cyanocyclohexyl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78887415
2,5-dimethyl-N-(1-methylcyclobutyl)-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 136517728
2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-2-azaspiro[4.5]decane-1,3-dione
CID 24608500
N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78886012
N-ethyl-2,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 71983946
N-(3-cyanothiolan-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78899884
1-[(1,5-dimethylpyrazole-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539320
N-(2,3-dihydro-1H-inden-1-yl)-N,2,5-trimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78864821
N-[(2-fluorophenyl)methyl]-N,2,5-trimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78864105
(2R)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-2-carboxylic acid
CID 99639870

Frequently Asked Questions

What is the IUPAC name of 1-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-methylamino]cyclohexane-1-carboxylic acid (CID 120539486) is 1-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-methylamino]cyclohexane-1-carboxylic acid is Cc1cc(C(=O)N(C)C2(C(=O)O)CCCCC2)c(C)n1-c1nccs1.
What is the InChIKey of 1-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is BOHGOIHHCRNOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12-11-14(13(2)21(12)17-19-9-10-25-17)15(22)20(3)18(16(23)24)7-5-4-6-8-18/h9-11H,4-8H2,1-3H3,(H,23,24).
What are the key properties of 1-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-methylamino]cyclohexane-1-carboxylic acid?
1-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 361.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).