(3S)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide

C22H32N6O4S — CID 92890108

IUPAC(3S)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCC(C)n1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCCN4CCCC4=O)C3)ccc21
InChIInChI=1S/C22H32N6O4S/c1-16(2)28-20-9-8-18(14-19(20)24-25-28)33(31,32)27-13-3-6-17(15-27)22(30)23-10-5-12-26-11-4-7-21(26)29/h8-9,14,16-17H,3-7,10-13,15H2,1-2H3,(H,23,30)/t17-/m0/s1
InChIKeyVMDUXSOVIYDOCX-KRWDZBQOSA-N
MW476.60 g/mol
LogP1.54
Rot. Bonds8

About (3S)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide

(3S)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 92890108) has the molecular formula C22H32N6O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is (3S)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
PubChem CID92890108
Molecular FormulaC22H32N6O4S
Molecular Weight476.60 g/mol
Exact Mass476.22
IUPAC Name(3S)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCC(C)n1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCCN4CCCC4=O)C3)ccc21
InChIInChI=1S/C22H32N6O4S/c1-16(2)28-20-9-8-18(14-19(20)24-25-28)33(31,32)27-13-3-6-17(15-27)22(30)23-10-5-12-26-11-4-7-21(26)29/h8-9,14,16-17H,3-7,10-13,15H2,1-2H3,(H,23,30)/t17-/m0/s1
InChIKeyVMDUXSOVIYDOCX-KRWDZBQOSA-N
XLogP1.54
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 50787382
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
(3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92890058
(3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92890056
N-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 50787347
N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 46330210
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 50787460
(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-[(3R)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide
CID 92890089
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 46330226

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide (CID 92890108) is (3S)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide is CC(C)n1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCCN4CCCC4=O)C3)ccc21.
What is the InChIKey of (3S)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is VMDUXSOVIYDOCX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32N6O4S/c1-16(2)28-20-9-8-18(14-19(20)24-25-28)33(31,32)27-13-3-6-17(15-27)22(30)23-10-5-12-26-11-4-7-21(26)29/h8-9,14,16-17H,3-7,10-13,15H2,1-2H3,(H,23,30)/t17-/m0/s1.
What are the key properties of (3S)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 92890108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).