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

C19H25ClN4O4S — CID 86648827

IUPACmethyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate
SMILESCCc1[nH]c(C(=O)N[C@H]2CCN(c3cc(C)c(C(=O)OC)s3)C[C@H]2OC)nc1Cl
InChIInChI=1S/C19H25ClN4O4S/c1-5-11-16(20)23-17(21-11)18(25)22-12-6-7-24(9-13(12)27-3)14-8-10(2)15(29-14)19(26)28-4/h8,12-13H,5-7,9H2,1-4H3,(H,21,23)(H,22,25)/t12-,13+/m0/s1
InChIKeyMQERFABZHOJXKO-QWHCGFSZSA-N
MW440.95 g/mol
LogP2.81
Rot. Bonds6

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

methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate (PubChem CID 86648827) has the molecular formula C19H25ClN4O4S and a molecular weight of 440.95 g/mol. Its IUPAC name is methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate
PubChem CID86648827
Molecular FormulaC19H25ClN4O4S
Molecular Weight440.95 g/mol
Exact Mass440.13
IUPAC Namemethyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate
SMILESCCc1[nH]c(C(=O)N[C@H]2CCN(c3cc(C)c(C(=O)OC)s3)C[C@H]2OC)nc1Cl
InChIInChI=1S/C19H25ClN4O4S/c1-5-11-16(20)23-17(21-11)18(25)22-12-6-7-24(9-13(12)27-3)14-8-10(2)15(29-14)19(26)28-4/h8,12-13H,5-7,9H2,1-4H3,(H,21,23)(H,22,25)/t12-,13+/m0/s1
InChIKeyMQERFABZHOJXKO-QWHCGFSZSA-N
XLogP2.81
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid
CID 140558099
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 59615481
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
ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylpyridine-4-carboxylate
CID 86648742
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
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
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-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-(2-cyanoethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 86648855
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate (CID 86648827) is methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate is CCc1[nH]c(C(=O)N[C@H]2CCN(c3cc(C)c(C(=O)OC)s3)C[C@H]2OC)nc1Cl.
What is the InChIKey of methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate?
The InChIKey is MQERFABZHOJXKO-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H25ClN4O4S/c1-5-11-16(20)23-17(21-11)18(25)22-12-6-7-24(9-13(12)27-3)14-8-10(2)15(29-14)19(26)28-4/h8,12-13H,5-7,9H2,1-4H3,(H,21,23)(H,22,25)/t12-,13+/m0/s1.
What are the key properties of methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate?
methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate has a molecular weight of 440.95 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 86648827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).