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

C18H23N3O3S — CID 120543872

IUPAC1-[[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(C(=O)NCC2(C(=O)O)CCCCC2)c(C)n1-c1nccs1
InChIInChI=1S/C18H23N3O3S/c1-12-10-14(13(2)21(12)17-19-8-9-25-17)15(22)20-11-18(16(23)24)6-4-3-5-7-18/h8-10H,3-7,11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyZJDKMHHLDDCQAS-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.32
Rot. Bonds5

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

1-[[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120543872) 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]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120543872
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name1-[[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(C(=O)NCC2(C(=O)O)CCCCC2)c(C)n1-c1nccs1
InChIInChI=1S/C18H23N3O3S/c1-12-10-14(13(2)21(12)17-19-8-9-25-17)15(22)20-11-18(16(23)24)6-4-3-5-7-18/h8-10H,3-7,11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyZJDKMHHLDDCQAS-UHFFFAOYSA-N
XLogP3.32
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78886012
2,5-dimethyl-N-(1-methylcyclobutyl)-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 136517728
1-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120539486
N-(1-cyanocyclohexyl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78887415
2,5-dimethyl-N-[2-(methylamino)propyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 120826611
N-(3-ethyl-2-hydroxypentyl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 111116021
N-(1-amino-2-methylpropan-2-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 119523935
2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 86983280
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78901016
2,5-dimethyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78901608
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
2,5-dimethyl-N-methylsulfonyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 146154693

Frequently Asked Questions

What is the IUPAC name of 1-[[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 120543872) is 1-[[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1cc(C(=O)NCC2(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]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZJDKMHHLDDCQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12-10-14(13(2)21(12)17-19-8-9-25-17)15(22)20-11-18(16(23)24)6-4-3-5-7-18/h8-10H,3-7,11H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 1-[[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 361.47 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 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]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120543872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).