(3S,6R)-N-butyl-6-methyl-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxamide

C19H25N3O3S — CID 99811792

IUPAC(3S,6R)-N-butyl-6-methyl-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)c2ccc3[nH]c(=S)oc3c2)C1
InChIInChI=1S/C19H25N3O3S/c1-3-4-9-20-17(23)14-6-5-12(2)22(11-14)18(24)13-7-8-15-16(10-13)25-19(26)21-15/h7-8,10,12,14H,3-6,9,11H2,1-2H3,(H,20,23)(H,21,26)/t12-,14+/m1/s1
InChIKeyOWUVQLLLJDCQFZ-OCCSQVGLSA-N
MW375.49 g/mol
LogP3.65
Rot. Bonds5

About (3S,6R)-N-butyl-6-methyl-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxamide

(3S,6R)-N-butyl-6-methyl-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxamide (PubChem CID 99811792) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is (3S,6R)-N-butyl-6-methyl-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-N-butyl-6-methyl-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxamide
PubChem CID99811792
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name(3S,6R)-N-butyl-6-methyl-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)c2ccc3[nH]c(=S)oc3c2)C1
InChIInChI=1S/C19H25N3O3S/c1-3-4-9-20-17(23)14-6-5-12(2)22(11-14)18(24)13-7-8-15-16(10-13)25-19(26)21-15/h7-8,10,12,14H,3-6,9,11H2,1-2H3,(H,20,23)(H,21,26)/t12-,14+/m1/s1
InChIKeyOWUVQLLLJDCQFZ-OCCSQVGLSA-N
XLogP3.65
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,6R)-N-butyl-6-methyl-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxamide with MolForge

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Related Compounds

N-butyl-1-[3-(methoxymethyl)benzoyl]-6-methylpiperidine-3-carboxamide
CID 51093171
(3R,6R)-1-acetyl-N-butyl-6-methylpiperidine-3-carboxamide
CID 95675542
(3S,6R)-N-butyl-1-[4-(2-cyanoethylsulfamoyl)benzoyl]-6-methylpiperidine-3-carboxamide
CID 52511534
N-butyl-6-methyl-1-(pyrrolidine-3-carbonyl)piperidine-3-carboxamide;hydrochloride
CID 119744484
N-butyl-1-(2-hydroxy-2-phenylacetyl)-6-methylpiperidine-3-carboxamide
CID 111464473
(3S,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
CID 94671496
2-[(2S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-2-yl]acetamide
CID 99564778
2-[5-(butylcarbamoyl)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119182113
(3R,6R)-1-(4-ethylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
CID 94671477
(3S,6R)-1-(3-fluoro-4-methylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
CID 94671510
1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-butyl-6-methylpiperidine-3-carboxamide
CID 56567002
(3R,6S)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-butyl-6-methylpiperidine-1,3-dicarboxamide
CID 52510139

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-N-butyl-6-methyl-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3S,6R)-N-butyl-6-methyl-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxamide (CID 99811792) is (3S,6R)-N-butyl-6-methyl-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S,6R)-N-butyl-6-methyl-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S,6R)-N-butyl-6-methyl-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxamide is CCCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)c2ccc3[nH]c(=S)oc3c2)C1.
What is the InChIKey of (3S,6R)-N-butyl-6-methyl-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxamide?
The InChIKey is OWUVQLLLJDCQFZ-OCCSQVGLSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-3-4-9-20-17(23)14-6-5-12(2)22(11-14)18(24)13-7-8-15-16(10-13)25-19(26)21-15/h7-8,10,12,14H,3-6,9,11H2,1-2H3,(H,20,23)(H,21,26)/t12-,14+/m1/s1.
What are the key properties of (3S,6R)-N-butyl-6-methyl-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxamide?
(3S,6R)-N-butyl-6-methyl-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxamide has a molecular weight of 375.49 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-N-butyl-6-methyl-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 99811792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).