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

C16H19ClFN5O3S — CID 59615433

IUPAC2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-fluoropiperidin-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]2F)nc1Cl
InChIInChI=1S/C16H19ClFN5O3S/c1-3-9-12(17)22-13(20-9)14(24)21-10-4-5-23(6-8(10)18)16-19-7(2)11(27-16)15(25)26/h8,10H,3-6H2,1-2H3,(H,20,22)(H,21,24)(H,25,26)/t8-,10-/m1/s1
InChIKeyGNONFHIOGBLTTG-PSASIEDQSA-N
MW415.88 g/mol
LogP2.44
Rot. Bonds5

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

2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 59615433) has the molecular formula C16H19ClFN5O3S and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID59615433
Molecular FormulaC16H19ClFN5O3S
Molecular Weight415.88 g/mol
Exact Mass415.09
IUPAC Name2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-fluoropiperidin-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]2F)nc1Cl
InChIInChI=1S/C16H19ClFN5O3S/c1-3-9-12(17)22-13(20-9)14(24)21-10-4-5-23(6-8(10)18)16-19-7(2)11(27-16)15(25)26/h8,10H,3-6H2,1-2H3,(H,20,22)(H,21,24)(H,25,26)/t8-,10-/m1/s1
InChIKeyGNONFHIOGBLTTG-PSASIEDQSA-N
XLogP2.44
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 59615433) is 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-fluoropiperidin-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]2F)nc1Cl.
What is the InChIKey of 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is GNONFHIOGBLTTG-PSASIEDQSA-N. The full InChI is InChI=1S/C16H19ClFN5O3S/c1-3-9-12(17)22-13(20-9)14(24)21-10-4-5-23(6-8(10)18)16-19-7(2)11(27-16)15(25)26/h8,10H,3-6H2,1-2H3,(H,20,22)(H,21,24)(H,25,26)/t8-,10-/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 415.88 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59615433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).