4-cyclohexyl-2-[(5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid

C21H24Cl2N4O3S — CID 67211401

IUPAC4-cyclohexyl-2-[(5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2C3CN(c4nc(C5CCCCC5)c(C(=O)O)s4)C[C@H]32)c(Cl)c1Cl
InChIInChI=1S/C21H24Cl2N4O3S/c1-9-13(22)14(23)17(24-9)19(28)25-16-11-7-27(8-12(11)16)21-26-15(18(31-21)20(29)30)10-5-3-2-4-6-10/h10-12,16,24H,2-8H2,1H3,(H,25,28)(H,29,30)/t11-,12?,16?/m1/s1
InChIKeyFZGHHKSWGKSZOC-OPGSHWCFSA-N
MW483.42 g/mol
LogP4.70
Rot. Bonds5

About 4-cyclohexyl-2-[(5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid

4-cyclohexyl-2-[(5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 67211401) has the molecular formula C21H24Cl2N4O3S and a molecular weight of 483.42 g/mol. Its IUPAC name is 4-cyclohexyl-2-[(5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-cyclohexyl-2-[(5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID67211401
Molecular FormulaC21H24Cl2N4O3S
Molecular Weight483.42 g/mol
Exact Mass482.09
IUPAC Name4-cyclohexyl-2-[(5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2C3CN(c4nc(C5CCCCC5)c(C(=O)O)s4)C[C@H]32)c(Cl)c1Cl
InChIInChI=1S/C21H24Cl2N4O3S/c1-9-13(22)14(23)17(24-9)19(28)25-16-11-7-27(8-12(11)16)21-26-15(18(31-21)20(29)30)10-5-3-2-4-6-10/h10-12,16,24H,2-8H2,1H3,(H,25,28)(H,29,30)/t11-,12?,16?/m1/s1
InChIKeyFZGHHKSWGKSZOC-OPGSHWCFSA-N
XLogP4.70
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-cyclohexyl-2-[(5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-[(5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-cyclohexyl-2-[(5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid (CID 67211401) is 4-cyclohexyl-2-[(5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-cyclohexyl-2-[(5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-cyclohexyl-2-[(5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)NC2C3CN(c4nc(C5CCCCC5)c(C(=O)O)s4)C[C@H]32)c(Cl)c1Cl.
What is the InChIKey of 4-cyclohexyl-2-[(5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is FZGHHKSWGKSZOC-OPGSHWCFSA-N. The full InChI is InChI=1S/C21H24Cl2N4O3S/c1-9-13(22)14(23)17(24-9)19(28)25-16-11-7-27(8-12(11)16)21-26-15(18(31-21)20(29)30)10-5-3-2-4-6-10/h10-12,16,24H,2-8H2,1H3,(H,25,28)(H,29,30)/t11-,12?,16?/m1/s1.
What are the key properties of 4-cyclohexyl-2-[(5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid?
4-cyclohexyl-2-[(5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 483.42 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-[(5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 67211401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).