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

C22H36N6O3S — CID 50787540

IUPACN-[3-(diethylamino)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCCN(CC)CCCNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)nnn3C(C)C)C1
InChIInChI=1S/C22H36N6O3S/c1-5-26(6-2)13-8-12-23-22(29)18-9-7-14-27(16-18)32(30,31)19-10-11-21-20(15-19)24-25-28(21)17(3)4/h10-11,15,17-18H,5-9,12-14,16H2,1-4H3,(H,23,29)
InChIKeyMZJIHJNJABHXSD-UHFFFAOYSA-N
MW464.64 g/mol
LogP2.26
Rot. Bonds10

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

N-[3-(diethylamino)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 50787540) has the molecular formula C22H36N6O3S and a molecular weight of 464.64 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
PubChem CID50787540
Molecular FormulaC22H36N6O3S
Molecular Weight464.64 g/mol
Exact Mass464.26
IUPAC NameN-[3-(diethylamino)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCCN(CC)CCCNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)nnn3C(C)C)C1
InChIInChI=1S/C22H36N6O3S/c1-5-26(6-2)13-8-12-23-22(29)18-9-7-14-27(16-18)32(30,31)19-10-11-21-20(15-19)24-25-28(21)17(3)4/h10-11,15,17-18H,5-9,12-14,16H2,1-4H3,(H,23,29)
InChIKeyMZJIHJNJABHXSD-UHFFFAOYSA-N
XLogP2.26
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 52.26
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-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 50787500
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
N-[2-(1H-imidazol-5-yl)ethyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 50787347
(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
1-[(3R)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide
CID 92890089
N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 46330210
1-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]piperidine-3-carboxamide
CID 134025693
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
(3R)-1-(3,4-dimethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide
CID 7453410

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide (CID 50787540) is N-[3-(diethylamino)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide is CCN(CC)CCCNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)nnn3C(C)C)C1.
What is the InChIKey of N-[3-(diethylamino)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is MZJIHJNJABHXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O3S/c1-5-26(6-2)13-8-12-23-22(29)18-9-7-14-27(16-18)32(30,31)19-10-11-21-20(15-19)24-25-28(21)17(3)4/h10-11,15,17-18H,5-9,12-14,16H2,1-4H3,(H,23,29).
What are the key properties of N-[3-(diethylamino)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
N-[3-(diethylamino)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 464.64 g/mol, XLogP of 2.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 50787540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).