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

C17H22ClN5O4S — CID 140558139

IUPAC2-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]acetic acid
SMILESCCc1[nH]c(C(=O)N[C@H]2CCN(c3nc(CC(=O)O)cs3)C[C@H]2OC)nc1Cl
InChIInChI=1S/C17H22ClN5O4S/c1-3-10-14(18)22-15(20-10)16(26)21-11-4-5-23(7-12(11)27-2)17-19-9(8-28-17)6-13(24)25/h8,11-12H,3-7H2,1-2H3,(H,20,22)(H,21,26)(H,24,25)/t11-,12+/m0/s1
InChIKeyJTHBINAFKGGORJ-NWDGAFQWSA-N
MW427.91 g/mol
LogP1.73
Rot. Bonds7

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

2-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 140558139) has the molecular formula C17H22ClN5O4S and a molecular weight of 427.91 g/mol. Its IUPAC name is 2-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]acetic acid
PubChem CID140558139
Molecular FormulaC17H22ClN5O4S
Molecular Weight427.91 g/mol
Exact Mass427.11
IUPAC Name2-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]acetic acid
SMILESCCc1[nH]c(C(=O)N[C@H]2CCN(c3nc(CC(=O)O)cs3)C[C@H]2OC)nc1Cl
InChIInChI=1S/C17H22ClN5O4S/c1-3-10-14(18)22-15(20-10)16(26)21-11-4-5-23(7-12(11)27-2)17-19-9(8-28-17)6-13(24)25/h8,11-12H,3-7H2,1-2H3,(H,20,22)(H,21,26)(H,24,25)/t11-,12+/m0/s1
InChIKeyJTHBINAFKGGORJ-NWDGAFQWSA-N
XLogP1.73
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid
CID 86762049
N-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide
CID 135283672
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 59615481
4-chloro-5-ethyl-N-[(3S,4R)-1-[5-[(1S)-1-hydroxyethyl]-1,3,4-thiadiazol-2-yl]-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide
CID 135283684
2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(Z)-methoxyiminomethyl]-1,3-thiazole-5-carboxylic acid
CID 87444773
2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-6-methylpyridine-4-carboxylic acid
CID 140558113
3-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid
CID 140558160
5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid
CID 140558099
5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid
CID 140558121
5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methoxybenzoic acid
CID 86762082
methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate
CID 86648827
2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-N-piperidin-4-yl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 86648865

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]acetic acid (CID 140558139) is 2-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]acetic acid is CCc1[nH]c(C(=O)N[C@H]2CCN(c3nc(CC(=O)O)cs3)C[C@H]2OC)nc1Cl.
What is the InChIKey of 2-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is JTHBINAFKGGORJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H22ClN5O4S/c1-3-10-14(18)22-15(20-10)16(26)21-11-4-5-23(7-12(11)27-2)17-19-9(8-28-17)6-13(24)25/h8,11-12H,3-7H2,1-2H3,(H,20,22)(H,21,26)(H,24,25)/t11-,12+/m0/s1.
What are the key properties of 2-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 427.91 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 140558139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).