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

C16H21ClN6O3S — CID 59615481

IUPAC2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(N)=O)s3)C[C@@H]2OC)nc1Cl
InChIInChI=1S/C16H21ClN6O3S/c1-3-8-12(17)22-14(20-8)15(25)21-9-4-5-23(7-10(9)26-2)16-19-6-11(27-16)13(18)24/h6,9-10H,3-5,7H2,1-2H3,(H2,18,24)(H,20,22)(H,21,25)/t9-,10+/m1/s1
InChIKeyNWWUCUGQCVEJKR-ZJUUUORDSA-N
MW412.90 g/mol
LogP1.20
Rot. Bonds6

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

2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 59615481) has the molecular formula C16H21ClN6O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID59615481
Molecular FormulaC16H21ClN6O3S
Molecular Weight412.90 g/mol
Exact Mass412.11
IUPAC Name2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(N)=O)s3)C[C@@H]2OC)nc1Cl
InChIInChI=1S/C16H21ClN6O3S/c1-3-8-12(17)22-14(20-8)15(25)21-9-4-5-23(7-10(9)26-2)16-19-6-11(27-16)13(18)24/h6,9-10H,3-5,7H2,1-2H3,(H2,18,24)(H,20,22)(H,21,25)/t9-,10+/m1/s1
InChIKeyNWWUCUGQCVEJKR-ZJUUUORDSA-N
XLogP1.20
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 51.20
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-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide (CID 59615481) is 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide is CCc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(N)=O)s3)C[C@@H]2OC)nc1Cl.
What is the InChIKey of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is NWWUCUGQCVEJKR-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H21ClN6O3S/c1-3-8-12(17)22-14(20-8)15(25)21-9-4-5-23(7-10(9)26-2)16-19-6-11(27-16)13(18)24/h6,9-10H,3-5,7H2,1-2H3,(H2,18,24)(H,20,22)(H,21,25)/t9-,10+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide?
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 412.90 g/mol, XLogP of 1.20, 6 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-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59615481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).