2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C17H22ClN5O4S — CID 140558084

IUPAC2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCO[C@@H]1CN(c2nc(C)c(C(=O)O)s2)CC[C@@H]1NC(=O)c1nc(Cl)c(C)[nH]1
InChIInChI=1S/C17H22ClN5O4S/c1-4-27-11-7-23(17-20-8(2)12(28-17)16(25)26)6-5-10(11)21-15(24)14-19-9(3)13(18)22-14/h10-11H,4-7H2,1-3H3,(H,19,22)(H,21,24)(H,25,26)/t10-,11+/m0/s1
InChIKeyPGHCCWUKTNUMNY-WDEREUQCSA-N
MW427.91 g/mol
LogP2.25
Rot. Bonds6

About 2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 140558084) has the molecular formula C17H22ClN5O4S and a molecular weight of 427.91 g/mol. Its IUPAC name is 2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID140558084
Molecular FormulaC17H22ClN5O4S
Molecular Weight427.91 g/mol
Exact Mass427.11
IUPAC Name2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCO[C@@H]1CN(c2nc(C)c(C(=O)O)s2)CC[C@@H]1NC(=O)c1nc(Cl)c(C)[nH]1
InChIInChI=1S/C17H22ClN5O4S/c1-4-27-11-7-23(17-20-8(2)12(28-17)16(25)26)6-5-10(11)21-15(24)14-19-9(3)13(18)22-14/h10-11H,4-7H2,1-3H3,(H,19,22)(H,21,24)(H,25,26)/t10-,11+/m0/s1
InChIKeyPGHCCWUKTNUMNY-WDEREUQCSA-N
XLogP2.25
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 140558084) is 2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCO[C@@H]1CN(c2nc(C)c(C(=O)O)s2)CC[C@@H]1NC(=O)c1nc(Cl)c(C)[nH]1.
What is the InChIKey of 2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is PGHCCWUKTNUMNY-WDEREUQCSA-N. The full InChI is InChI=1S/C17H22ClN5O4S/c1-4-27-11-7-23(17-20-8(2)12(28-17)16(25)26)6-5-10(11)21-15(24)14-19-9(3)13(18)22-14/h10-11H,4-7H2,1-3H3,(H,19,22)(H,21,24)(H,25,26)/t10-,11+/m0/s1.
What are the key properties of 2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 427.91 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 140558084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).