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

C19H24ClF2N5O4S — CID 50917432

IUPAC2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(2,2-difluoropropoxy)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C)c(C(=O)O)s3)C[C@@H]2OCC(C)(F)F)nc1Cl
InChIInChI=1S/C19H24ClF2N5O4S/c1-4-10-14(20)26-15(24-10)16(28)25-11-5-6-27(7-12(11)31-8-19(3,21)22)18-23-9(2)13(32-18)17(29)30/h11-12H,4-8H2,1-3H3,(H,24,26)(H,25,28)(H,29,30)/t11-,12+/m1/s1
InChIKeyRPFZJPQEVOUHFW-NEPJUHHUSA-N
MW491.95 g/mol
LogP3.14
Rot. Bonds8

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

2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(2,2-difluoropropoxy)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 50917432) has the molecular formula C19H24ClF2N5O4S and a molecular weight of 491.95 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(2,2-difluoropropoxy)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(2,2-difluoropropoxy)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID50917432
Molecular FormulaC19H24ClF2N5O4S
Molecular Weight491.95 g/mol
Exact Mass491.12
IUPAC Name2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(2,2-difluoropropoxy)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C)c(C(=O)O)s3)C[C@@H]2OCC(C)(F)F)nc1Cl
InChIInChI=1S/C19H24ClF2N5O4S/c1-4-10-14(20)26-15(24-10)16(28)25-11-5-6-27(7-12(11)31-8-19(3,21)22)18-23-9(2)13(32-18)17(29)30/h11-12H,4-8H2,1-3H3,(H,24,26)(H,25,28)(H,29,30)/t11-,12+/m1/s1
InChIKeyRPFZJPQEVOUHFW-NEPJUHHUSA-N
XLogP3.14
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(2,2-difluoropropoxy)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(2,2-difluoropropoxy)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 50917432) is 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(2,2-difluoropropoxy)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(2,2-difluoropropoxy)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(2,2-difluoropropoxy)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C)c(C(=O)O)s3)C[C@@H]2OCC(C)(F)F)nc1Cl.
What is the InChIKey of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(2,2-difluoropropoxy)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is RPFZJPQEVOUHFW-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H24ClF2N5O4S/c1-4-10-14(20)26-15(24-10)16(28)25-11-5-6-27(7-12(11)31-8-19(3,21)22)18-23-9(2)13(32-18)17(29)30/h11-12H,4-8H2,1-3H3,(H,24,26)(H,25,28)(H,29,30)/t11-,12+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(2,2-difluoropropoxy)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(2,2-difluoropropoxy)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 491.95 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(2,2-difluoropropoxy)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 50917432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).