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

C17H23ClN6O3S — CID 59615466

IUPAC2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C)c(C(N)=O)s3)C[C@@H]2OC)nc1Cl
InChIInChI=1S/C17H23ClN6O3S/c1-4-9-13(18)23-15(21-9)16(26)22-10-5-6-24(7-11(10)27-3)17-20-8(2)12(28-17)14(19)25/h10-11H,4-7H2,1-3H3,(H2,19,25)(H,21,23)(H,22,26)/t10-,11+/m1/s1
InChIKeyLOODKLNXAKCKRN-MNOVXSKESA-N
MW426.93 g/mol
LogP1.51
Rot. Bonds6

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

2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 59615466) has the molecular formula C17H23ClN6O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-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]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID59615466
Molecular FormulaC17H23ClN6O3S
Molecular Weight426.93 g/mol
Exact Mass426.12
IUPAC Name2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C)c(C(N)=O)s3)C[C@@H]2OC)nc1Cl
InChIInChI=1S/C17H23ClN6O3S/c1-4-9-13(18)23-15(21-9)16(26)22-10-5-6-24(7-11(10)27-3)17-20-8(2)12(28-17)14(19)25/h10-11H,4-7H2,1-3H3,(H2,19,25)(H,21,23)(H,22,26)/t10-,11+/m1/s1
InChIKeyLOODKLNXAKCKRN-MNOVXSKESA-N
XLogP1.51
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 51.51
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]-4-methyl-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]-4-methyl-1,3-thiazole-5-carboxamide (CID 59615466) is 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-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]-4-methyl-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]-4-methyl-1,3-thiazole-5-carboxamide is CCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C)c(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]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is LOODKLNXAKCKRN-MNOVXSKESA-N. The full InChI is InChI=1S/C17H23ClN6O3S/c1-4-9-13(18)23-15(21-9)16(26)22-10-5-6-24(7-11(10)27-3)17-20-8(2)12(28-17)14(19)25/h10-11H,4-7H2,1-3H3,(H2,19,25)(H,21,23)(H,22,26)/t10-,11+/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]-4-methyl-1,3-thiazole-5-carboxamide?
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 426.93 g/mol, XLogP of 1.51, 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]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59615466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).