1-[(3R)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide

C21H30N6O4S — CID 92890089

IUPAC1-[(3R)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide
SMILESCC(C)n1nnc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCC(C(N)=O)CC4)C3)ccc21
InChIInChI=1S/C21H30N6O4S/c1-14(2)27-19-6-5-17(12-18(19)23-24-27)32(30,31)26-9-3-4-16(13-26)21(29)25-10-7-15(8-11-25)20(22)28/h5-6,12,14-16H,3-4,7-11,13H2,1-2H3,(H2,22,28)/t16-/m1/s1
InChIKeyIMTVMQOPTCXFGA-MRXNPFEDSA-N
MW462.58 g/mol
LogP1.14
Rot. Bonds5

About 1-[(3R)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide

1-[(3R)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide (PubChem CID 92890089) has the molecular formula C21H30N6O4S and a molecular weight of 462.58 g/mol. Its IUPAC name is 1-[(3R)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide
PubChem CID92890089
Molecular FormulaC21H30N6O4S
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC Name1-[(3R)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide
SMILESCC(C)n1nnc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCC(C(N)=O)CC4)C3)ccc21
InChIInChI=1S/C21H30N6O4S/c1-14(2)27-19-6-5-17(12-18(19)23-24-27)32(30,31)26-9-3-4-16(13-26)21(29)25-10-7-15(8-11-25)20(22)28/h5-6,12,14-16H,3-4,7-11,13H2,1-2H3,(H2,22,28)/t16-/m1/s1
InChIKeyIMTVMQOPTCXFGA-MRXNPFEDSA-N
XLogP1.14
TPSA131.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 50787500
piperidin-1-yl-[1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpyrrolidin-2-yl]methanone
CID 50787545
N-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 50787347
1-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 5033864
1-[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide
CID 126397233
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
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 50787460
1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxamide
CID 45372000
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 126395426

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3R)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide (CID 92890089) is 1-[(3R)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3R)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3R)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide is CC(C)n1nnc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCC(C(N)=O)CC4)C3)ccc21.
What is the InChIKey of 1-[(3R)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide?
The InChIKey is IMTVMQOPTCXFGA-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H30N6O4S/c1-14(2)27-19-6-5-17(12-18(19)23-24-27)32(30,31)26-9-3-4-16(13-26)21(29)25-10-7-15(8-11-25)20(22)28/h5-6,12,14-16H,3-4,7-11,13H2,1-2H3,(H2,22,28)/t16-/m1/s1.
What are the key properties of 1-[(3R)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide?
1-[(3R)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 92890089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).