(3R)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(4-methylphenyl)sulfonylcarbamoylamino]piperidine-3-carboxamide

C19H26N6O4S — CID 101074421

IUPAC(3R)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(4-methylphenyl)sulfonylcarbamoylamino]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)NN2CCC[C@@H](C(=O)NCCc3cnc[nH]3)C2)cc1
InChIInChI=1S/C19H26N6O4S/c1-14-4-6-17(7-5-14)30(28,29)24-19(27)23-25-10-2-3-15(12-25)18(26)21-9-8-16-11-20-13-22-16/h4-7,11,13,15H,2-3,8-10,12H2,1H3,(H,20,22)(H,21,26)(H2,23,24,27)/t15-/m1/s1
InChIKeyWNIJUPWJGFXWRD-OAHLLOKOSA-N
MW434.52 g/mol
LogP0.69
Rot. Bonds7

About (3R)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(4-methylphenyl)sulfonylcarbamoylamino]piperidine-3-carboxamide

(3R)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(4-methylphenyl)sulfonylcarbamoylamino]piperidine-3-carboxamide (PubChem CID 101074421) has the molecular formula C19H26N6O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is (3R)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(4-methylphenyl)sulfonylcarbamoylamino]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(4-methylphenyl)sulfonylcarbamoylamino]piperidine-3-carboxamide
PubChem CID101074421
Molecular FormulaC19H26N6O4S
Molecular Weight434.52 g/mol
Exact Mass434.17
IUPAC Name(3R)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(4-methylphenyl)sulfonylcarbamoylamino]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)NN2CCC[C@@H](C(=O)NCCc3cnc[nH]3)C2)cc1
InChIInChI=1S/C19H26N6O4S/c1-14-4-6-17(7-5-14)30(28,29)24-19(27)23-25-10-2-3-15(12-25)18(26)21-9-8-16-11-20-13-22-16/h4-7,11,13,15H,2-3,8-10,12H2,1H3,(H,20,22)(H,21,26)(H2,23,24,27)/t15-/m1/s1
InChIKeyWNIJUPWJGFXWRD-OAHLLOKOSA-N
XLogP0.69
TPSA136.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 101074415
1-(4-methylphenyl)sulfonyl-3-pyrrolidin-1-ylurea
CID 23275206
N-[2-(1H-imidazol-5-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
CID 72876993
N-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 50787347
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133197596
N-[2-(1H-imidazol-5-yl)ethyl]piperidine-3-carboxamide
CID 65232091
1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea
CID 66869930
(3S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40816143
N-[2-(1H-imidazol-5-yl)ethyl]cyclopent-3-ene-1-carboxamide
CID 64982967
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589
1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea;butanedioic acid
CID 139201721
4-amino-N-[2-(1H-imidazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 65232143

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(4-methylphenyl)sulfonylcarbamoylamino]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(4-methylphenyl)sulfonylcarbamoylamino]piperidine-3-carboxamide (CID 101074421) is (3R)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(4-methylphenyl)sulfonylcarbamoylamino]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(4-methylphenyl)sulfonylcarbamoylamino]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(4-methylphenyl)sulfonylcarbamoylamino]piperidine-3-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)NN2CCC[C@@H](C(=O)NCCc3cnc[nH]3)C2)cc1.
What is the InChIKey of (3R)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(4-methylphenyl)sulfonylcarbamoylamino]piperidine-3-carboxamide?
The InChIKey is WNIJUPWJGFXWRD-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26N6O4S/c1-14-4-6-17(7-5-14)30(28,29)24-19(27)23-25-10-2-3-15(12-25)18(26)21-9-8-16-11-20-13-22-16/h4-7,11,13,15H,2-3,8-10,12H2,1H3,(H,20,22)(H,21,26)(H2,23,24,27)/t15-/m1/s1.
What are the key properties of (3R)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(4-methylphenyl)sulfonylcarbamoylamino]piperidine-3-carboxamide?
(3R)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(4-methylphenyl)sulfonylcarbamoylamino]piperidine-3-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 0.69, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(4-methylphenyl)sulfonylcarbamoylamino]piperidine-3-carboxamide is sourced from PubChem (CID 101074421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).