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

C16H23ClN6O3S — CID 135283684

IUPAC4-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
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3nnc([C@H](C)O)s3)C[C@@H]2OC)nc1Cl
InChIInChI=1S/C16H23ClN6O3S/c1-4-9-12(17)20-13(18-9)14(25)19-10-5-6-23(7-11(10)26-3)16-22-21-15(27-16)8(2)24/h8,10-11,24H,4-7H2,1-3H3,(H,18,20)(H,19,25)/t8-,10+,11-/m0/s1
InChIKeyBZNUKBQOIMOEEY-GDPRMGEGSA-N
MW414.92 g/mol
LogP1.55
Rot. Bonds6

About 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

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 (PubChem CID 135283684) has the molecular formula C16H23ClN6O3S and a molecular weight of 414.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID135283684
Molecular FormulaC16H23ClN6O3S
Molecular Weight414.92 g/mol
Exact Mass414.12
IUPAC Name4-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
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3nnc([C@H](C)O)s3)C[C@@H]2OC)nc1Cl
InChIInChI=1S/C16H23ClN6O3S/c1-4-9-12(17)20-13(18-9)14(25)19-10-5-6-23(7-11(10)26-3)16-22-21-15(27-16)8(2)24/h8,10-11,24H,4-7H2,1-3H3,(H,18,20)(H,19,25)/t8-,10+,11-/m0/s1
InChIKeyBZNUKBQOIMOEEY-GDPRMGEGSA-N
XLogP1.55
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
4-chloro-5-ethyl-N-[1-[5-[(1R)-1-hydroxyethyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-1H-imidazole-2-carboxamide
CID 145283492
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-[3-hydroxy-1-[5-(1-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-1H-imidazole-2-carboxamide
CID 145283483
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
ethyl 5-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate
CID 135283720
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
3-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid
CID 140558160
methyl 5-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate
CID 145283500
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
methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate
CID 86648827
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1[nH]c(C(=O)N[C@@H]2CCN(c3nnc([C@H](C)O)s3)C[C@@H]2OC)nc1Cl.
What is the InChIKey of 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?
The InChIKey is BZNUKBQOIMOEEY-GDPRMGEGSA-N. The full InChI is InChI=1S/C16H23ClN6O3S/c1-4-9-12(17)20-13(18-9)14(25)19-10-5-6-23(7-11(10)26-3)16-22-21-15(27-16)8(2)24/h8,10-11,24H,4-7H2,1-3H3,(H,18,20)(H,19,25)/t8-,10+,11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 414.92 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135283684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).