N-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide

C20H27N7O3S — CID 50787347

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCC(C)n1nnc2cc(S(=O)(=O)N3CCCC(C(=O)NCCc4cnc[nH]4)C3)ccc21
InChIInChI=1S/C20H27N7O3S/c1-14(2)27-19-6-5-17(10-18(19)24-25-27)31(29,30)26-9-3-4-15(12-26)20(28)22-8-7-16-11-21-13-23-16/h5-6,10-11,13-15H,3-4,7-9,12H2,1-2H3,(H,21,23)(H,22,28)
InChIKeyUTIQZIZWFXEFKM-UHFFFAOYSA-N
MW445.55 g/mol
LogP1.49
Rot. Bonds7

About N-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide

N-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 50787347) has the molecular formula C20H27N7O3S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
PubChem CID50787347
Molecular FormulaC20H27N7O3S
Molecular Weight445.55 g/mol
Exact Mass445.19
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCC(C)n1nnc2cc(S(=O)(=O)N3CCCC(C(=O)NCCc4cnc[nH]4)C3)ccc21
InChIInChI=1S/C20H27N7O3S/c1-14(2)27-19-6-5-17(10-18(19)24-25-27)31(29,30)26-9-3-4-15(12-26)20(28)22-8-7-16-11-21-13-23-16/h5-6,10-11,13-15H,3-4,7-9,12H2,1-2H3,(H,21,23)(H,22,28)
InChIKeyUTIQZIZWFXEFKM-UHFFFAOYSA-N
XLogP1.49
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 50787500
N-[3-(diethylamino)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 50787540
N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 50787382
(3S)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92890108
1-[(3R)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide
CID 92890089
(3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92890058
N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 46330210
(3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92890056
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide
CID 92890180
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide
CID 92890179
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 50787460
1-[1-[(2R)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 92871168

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide (CID 50787347) is N-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide is CC(C)n1nnc2cc(S(=O)(=O)N3CCCC(C(=O)NCCc4cnc[nH]4)C3)ccc21.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is UTIQZIZWFXEFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3S/c1-14(2)27-19-6-5-17(10-18(19)24-25-27)31(29,30)26-9-3-4-15(12-26)20(28)22-8-7-16-11-21-13-23-16/h5-6,10-11,13-15H,3-4,7-9,12H2,1-2H3,(H,21,23)(H,22,28).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
N-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 50787347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).