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

C16H20ClN5O4S — CID 140558152

IUPAC2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCO[C@@H]1CN(c2nc(C)c(C(=O)O)s2)CC[C@@H]1NC(=O)c1nc(Cl)c(C)[nH]1
InChIInChI=1S/C16H20ClN5O4S/c1-7-11(15(24)25)27-16(19-7)22-5-4-9(10(6-22)26-3)20-14(23)13-18-8(2)12(17)21-13/h9-10H,4-6H2,1-3H3,(H,18,21)(H,20,23)(H,24,25)/t9-,10+/m0/s1
InChIKeyHSKDUMCWPZJMNN-VHSXEESVSA-N
MW413.89 g/mol
LogP1.86
Rot. Bonds5

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

2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 140558152) has the molecular formula C16H20ClN5O4S and a molecular weight of 413.89 g/mol. Its IUPAC name is 2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-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-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID140558152
Molecular FormulaC16H20ClN5O4S
Molecular Weight413.89 g/mol
Exact Mass413.09
IUPAC Name2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCO[C@@H]1CN(c2nc(C)c(C(=O)O)s2)CC[C@@H]1NC(=O)c1nc(Cl)c(C)[nH]1
InChIInChI=1S/C16H20ClN5O4S/c1-7-11(15(24)25)27-16(19-7)22-5-4-9(10(6-22)26-3)20-14(23)13-18-8(2)12(17)21-13/h9-10H,4-6H2,1-3H3,(H,18,21)(H,20,23)(H,24,25)/t9-,10+/m0/s1
InChIKeyHSKDUMCWPZJMNN-VHSXEESVSA-N
XLogP1.86
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 51.86
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-methoxypiperidin-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-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 140558152) is 2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-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-methoxypiperidin-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-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is CO[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-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is HSKDUMCWPZJMNN-VHSXEESVSA-N. The full InChI is InChI=1S/C16H20ClN5O4S/c1-7-11(15(24)25)27-16(19-7)22-5-4-9(10(6-22)26-3)20-14(23)13-18-8(2)12(17)21-13/h9-10H,4-6H2,1-3H3,(H,18,21)(H,20,23)(H,24,25)/t9-,10+/m0/s1.
What are the key properties of 2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 413.89 g/mol, XLogP of 1.86, 5 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-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 140558152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).