(3S)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-(hydroxymethyl)piperidine-1-carboxamide

C13H26N2O2S — CID 95969414

IUPAC(3S)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-(hydroxymethyl)piperidine-1-carboxamide
SMILESCCSCC[C@H](C)NC(=O)N1CCC[C@H](CO)C1
InChIInChI=1S/C13H26N2O2S/c1-3-18-8-6-11(2)14-13(17)15-7-4-5-12(9-15)10-16/h11-12,16H,3-10H2,1-2H3,(H,14,17)/t11-,12-/m0/s1
InChIKeyOAOKWTMQXRUALQ-RYUDHWBXSA-N
MW274.43 g/mol
LogP1.93
Rot. Bonds6

About (3S)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-(hydroxymethyl)piperidine-1-carboxamide

(3S)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-(hydroxymethyl)piperidine-1-carboxamide (PubChem CID 95969414) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-(hydroxymethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-(hydroxymethyl)piperidine-1-carboxamide
PubChem CID95969414
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name(3S)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-(hydroxymethyl)piperidine-1-carboxamide
SMILESCCSCC[C@H](C)NC(=O)N1CCC[C@H](CO)C1
InChIInChI=1S/C13H26N2O2S/c1-3-18-8-6-11(2)14-13(17)15-7-4-5-12(9-15)10-16/h11-12,16H,3-10H2,1-2H3,(H,14,17)/t11-,12-/m0/s1
InChIKeyOAOKWTMQXRUALQ-RYUDHWBXSA-N
XLogP1.93
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-(hydroxymethyl)piperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-cyclohexylbutan-2-yl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 111414506
(3R)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-methylpyrrolidine-1-carboxamide
CID 97030100
3-(hydroxymethyl)-N-(3-methylbutan-2-yl)piperidine-1-carboxamide
CID 110882593
(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 79010038
3-(hydroxymethyl)-N-(1-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxamide
CID 111444197
N-butan-2-yl-3-(ethoxymethyl)piperidine-1-carboxamide
CID 110610311
3-(hydroxymethyl)-N-(5-methylhexan-2-yl)pyrrolidine-1-carboxamide
CID 111443461
(2R)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 104874921
2-[1-(pentan-2-ylcarbamoyl)piperidin-3-yl]acetic acid
CID 62690824
3-(hydroxymethyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]piperidine-1-carboxamide
CID 111439039
(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 103927647
(2R)-4-hydroxy-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 107826333

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-(hydroxymethyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-(hydroxymethyl)piperidine-1-carboxamide (CID 95969414) is (3S)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-(hydroxymethyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-(hydroxymethyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-(hydroxymethyl)piperidine-1-carboxamide is CCSCC[C@H](C)NC(=O)N1CCC[C@H](CO)C1.
What is the InChIKey of (3S)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-(hydroxymethyl)piperidine-1-carboxamide?
The InChIKey is OAOKWTMQXRUALQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-3-18-8-6-11(2)14-13(17)15-7-4-5-12(9-15)10-16/h11-12,16H,3-10H2,1-2H3,(H,14,17)/t11-,12-/m0/s1.
What are the key properties of (3S)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-(hydroxymethyl)piperidine-1-carboxamide?
(3S)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-(hydroxymethyl)piperidine-1-carboxamide has a molecular weight of 274.43 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-(hydroxymethyl)piperidine-1-carboxamide is sourced from PubChem (CID 95969414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).