(3S,6S)-N-butyl-1-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide

C22H31N5O3S — CID 52509283

IUPAC(3S,6S)-N-butyl-1-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CC[C@H](C)N(C(=O)CSc2nncn2-c2ccc(OC)cc2)C1
InChIInChI=1S/C22H31N5O3S/c1-4-5-12-23-21(29)17-7-6-16(2)26(13-17)20(28)14-31-22-25-24-15-27(22)18-8-10-19(30-3)11-9-18/h8-11,15-17H,4-7,12-14H2,1-3H3,(H,23,29)/t16-,17-/m0/s1
InChIKeyPKOZUROUEBNCHX-IRXDYDNUSA-N
MW445.59 g/mol
LogP2.91
Rot. Bonds9

About (3S,6S)-N-butyl-1-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide

(3S,6S)-N-butyl-1-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide (PubChem CID 52509283) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is (3S,6S)-N-butyl-1-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-N-butyl-1-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide
PubChem CID52509283
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name(3S,6S)-N-butyl-1-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CC[C@H](C)N(C(=O)CSc2nncn2-c2ccc(OC)cc2)C1
InChIInChI=1S/C22H31N5O3S/c1-4-5-12-23-21(29)17-7-6-16(2)26(13-17)20(28)14-31-22-25-24-15-27(22)18-8-10-19(30-3)11-9-18/h8-11,15-17H,4-7,12-14H2,1-3H3,(H,23,29)/t16-,17-/m0/s1
InChIKeyPKOZUROUEBNCHX-IRXDYDNUSA-N
XLogP2.91
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.91
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

1-(3-amino-3-phenylpropanoyl)-N-butyl-6-methylpiperidine-3-carboxamide
CID 119950444
N-butyl-N-ethyl-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78812359
1-(4-aminopentanoyl)-N-butyl-6-methylpiperidine-3-carboxamide;hydrochloride
CID 120561073
(3R,6R)-1-acetyl-N-butyl-6-methylpiperidine-3-carboxamide
CID 95675542
N-(4-cyclopentyloxyphenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55564555
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(oxolan-2-yl)ethyl]acetamide
CID 55571319
N-butyl-1-(2-hydroxy-2-phenylacetyl)-6-methylpiperidine-3-carboxamide
CID 111464473
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 46582192
N-[2-(4-methoxyphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31922303
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 46462394
N-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34392141
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-N-butyl-1-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3S,6S)-N-butyl-1-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide (CID 52509283) is (3S,6S)-N-butyl-1-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6S)-N-butyl-1-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6S)-N-butyl-1-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide is CCCCNC(=O)[C@H]1CC[C@H](C)N(C(=O)CSc2nncn2-c2ccc(OC)cc2)C1.
What is the InChIKey of (3S,6S)-N-butyl-1-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide?
The InChIKey is PKOZUROUEBNCHX-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-4-5-12-23-21(29)17-7-6-16(2)26(13-17)20(28)14-31-22-25-24-15-27(22)18-8-10-19(30-3)11-9-18/h8-11,15-17H,4-7,12-14H2,1-3H3,(H,23,29)/t16-,17-/m0/s1.
What are the key properties of (3S,6S)-N-butyl-1-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide?
(3S,6S)-N-butyl-1-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-N-butyl-1-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 52509283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).