(3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide

C19H29N5O4S — CID 92890056

IUPAC(3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCCCn1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCCOC)C3)ccc21
InChIInChI=1S/C19H29N5O4S/c1-3-10-24-18-8-7-16(13-17(18)21-22-24)29(26,27)23-11-4-6-15(14-23)19(25)20-9-5-12-28-2/h7-8,13,15H,3-6,9-12,14H2,1-2H3,(H,20,25)/t15-/m0/s1
InChIKeyBWSKULNPJLYHRQ-HNNXBMFYSA-N
MW423.54 g/mol
LogP1.39
Rot. Bonds9

About (3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide

(3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 92890056) has the molecular formula C19H29N5O4S and a molecular weight of 423.54 g/mol. Its IUPAC name is (3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
PubChem CID92890056
Molecular FormulaC19H29N5O4S
Molecular Weight423.54 g/mol
Exact Mass423.19
IUPAC Name(3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCCCn1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCCOC)C3)ccc21
InChIInChI=1S/C19H29N5O4S/c1-3-10-24-18-8-7-16(13-17(18)21-22-24)29(26,27)23-11-4-6-15(14-23)19(25)20-9-5-12-28-2/h7-8,13,15H,3-6,9-12,14H2,1-2H3,(H,20,25)/t15-/m0/s1
InChIKeyBWSKULNPJLYHRQ-HNNXBMFYSA-N
XLogP1.39
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.39
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

(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
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 50787460
(3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92871219
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide
CID 92890179
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide
CID 92890180
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 46330226
N-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 50787500
N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
CID 50787443
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
(3S)-1-(1-ethylindol-5-yl)sulfonyl-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 92751303

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide (CID 92890056) is (3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide is CCCn1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCCOC)C3)ccc21.
What is the InChIKey of (3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is BWSKULNPJLYHRQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N5O4S/c1-3-10-24-18-8-7-16(13-17(18)21-22-24)29(26,27)23-11-4-6-15(14-23)19(25)20-9-5-12-28-2/h7-8,13,15H,3-6,9-12,14H2,1-2H3,(H,20,25)/t15-/m0/s1.
What are the key properties of (3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide?
(3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 1.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 92890056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).