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

C18H25ClN6O3S — CID 59615440

IUPAC2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C)c(C(=O)NC)s3)C[C@@H]2OC)nc1Cl
InChIInChI=1S/C18H25ClN6O3S/c1-5-10-14(19)24-15(22-10)17(27)23-11-6-7-25(8-12(11)28-4)18-21-9(2)13(29-18)16(26)20-3/h11-12H,5-8H2,1-4H3,(H,20,26)(H,22,24)(H,23,27)/t11-,12+/m1/s1
InChIKeyYEFBCINUGYBVSB-NEPJUHHUSA-N
MW440.96 g/mol
LogP1.77
Rot. Bonds6

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

2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 59615440) has the molecular formula C18H25ClN6O3S and a molecular weight of 440.96 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N,4-dimethyl-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]-N,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID59615440
Molecular FormulaC18H25ClN6O3S
Molecular Weight440.96 g/mol
Exact Mass440.14
IUPAC Name2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C)c(C(=O)NC)s3)C[C@@H]2OC)nc1Cl
InChIInChI=1S/C18H25ClN6O3S/c1-5-10-14(19)24-15(22-10)17(27)23-11-6-7-25(8-12(11)28-4)18-21-9(2)13(29-18)16(26)20-3/h11-12H,5-8H2,1-4H3,(H,20,26)(H,22,24)(H,23,27)/t11-,12+/m1/s1
InChIKeyYEFBCINUGYBVSB-NEPJUHHUSA-N
XLogP1.77
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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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]-N,4-dimethyl-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]-N,4-dimethyl-1,3-thiazole-5-carboxamide (CID 59615440) is 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N,4-dimethyl-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]-N,4-dimethyl-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]-N,4-dimethyl-1,3-thiazole-5-carboxamide is CCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C)c(C(=O)NC)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]-N,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is YEFBCINUGYBVSB-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H25ClN6O3S/c1-5-10-14(19)24-15(22-10)17(27)23-11-6-7-25(8-12(11)28-4)18-21-9(2)13(29-18)16(26)20-3/h11-12H,5-8H2,1-4H3,(H,20,26)(H,22,24)(H,23,27)/t11-,12+/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]-N,4-dimethyl-1,3-thiazole-5-carboxamide?
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 440.96 g/mol, XLogP of 1.77, 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]-N,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59615440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).