(3S)-3-[methyl(2-phenylethyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide

C22H29N3OS — CID 42456207

IUPAC(3S)-3-[methyl(2-phenylethyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide
SMILESCSc1cccc(NC(=O)N2CCC[C@H](N(C)CCc3ccccc3)C2)c1
InChIInChI=1S/C22H29N3OS/c1-24(15-13-18-8-4-3-5-9-18)20-11-7-14-25(17-20)22(26)23-19-10-6-12-21(16-19)27-2/h3-6,8-10,12,16,20H,7,11,13-15,17H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKeyLWJVZWZTLOCMMR-FQEVSTJZSA-N
MW383.56 g/mol
LogP4.58
Rot. Bonds6

About (3S)-3-[methyl(2-phenylethyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide

(3S)-3-[methyl(2-phenylethyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide (PubChem CID 42456207) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is (3S)-3-[methyl(2-phenylethyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[methyl(2-phenylethyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide
PubChem CID42456207
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name(3S)-3-[methyl(2-phenylethyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide
SMILESCSc1cccc(NC(=O)N2CCC[C@H](N(C)CCc3ccccc3)C2)c1
InChIInChI=1S/C22H29N3OS/c1-24(15-13-18-8-4-3-5-9-18)20-11-7-14-25(17-20)22(26)23-19-10-6-12-21(16-19)27-2/h3-6,8-10,12,16,20H,7,11,13-15,17H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKeyLWJVZWZTLOCMMR-FQEVSTJZSA-N
XLogP4.58
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-2-methylsulfanylethanone
CID 45175382
(3R)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121226
1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318366
(3S)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125642
methyl 2-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]amino]benzoate
CID 25460964
3-(4-benzylpiperidin-1-yl)-N-(3-methylsulfanylphenyl)azetidine-1-carboxamide
CID 23140490
N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide
CID 23139938
1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 45202124
3-(2-methoxybenzoyl)-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide
CID 45228536
N-[5-[(3S)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 95713956
2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61181332
N-(3-benzylphenyl)-3-cyanopiperidine-1-carboxamide
CID 72916114

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[methyl(2-phenylethyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-3-[methyl(2-phenylethyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide (CID 42456207) is (3S)-3-[methyl(2-phenylethyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[methyl(2-phenylethyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[methyl(2-phenylethyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide is CSc1cccc(NC(=O)N2CCC[C@H](N(C)CCc3ccccc3)C2)c1.
What is the InChIKey of (3S)-3-[methyl(2-phenylethyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide?
The InChIKey is LWJVZWZTLOCMMR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-24(15-13-18-8-4-3-5-9-18)20-11-7-14-25(17-20)22(26)23-19-10-6-12-21(16-19)27-2/h3-6,8-10,12,16,20H,7,11,13-15,17H2,1-2H3,(H,23,26)/t20-/m0/s1.
What are the key properties of (3S)-3-[methyl(2-phenylethyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide?
(3S)-3-[methyl(2-phenylethyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide has a molecular weight of 383.56 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[methyl(2-phenylethyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 42456207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).