(1S)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide

C21H30N2OS — CID 95986165

IUPAC(1S)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide
SMILESCSc1ccccc1CN1CCC(CNC(=O)[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C21H30N2OS/c1-25-20-10-6-5-9-19(20)16-23-13-11-17(12-14-23)15-22-21(24)18-7-3-2-4-8-18/h2-3,5-6,9-10,17-18H,4,7-8,11-16H2,1H3,(H,22,24)/t18-/m1/s1
InChIKeyVFNINAGSDTZSKM-GOSISDBHSA-N
MW358.55 g/mol
LogP4.09
Rot. Bonds6

About (1S)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 95986165) has the molecular formula C21H30N2OS and a molecular weight of 358.55 g/mol. Its IUPAC name is (1S)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide
PubChem CID95986165
Molecular FormulaC21H30N2OS
Molecular Weight358.55 g/mol
Exact Mass358.21
IUPAC Name(1S)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide
SMILESCSc1ccccc1CN1CCC(CNC(=O)[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C21H30N2OS/c1-25-20-10-6-5-9-19(20)16-23-13-11-17(12-14-23)15-22-21(24)18-7-3-2-4-8-18/h2-3,5-6,9-10,17-18H,4,7-8,11-16H2,1H3,(H,22,24)/t18-/m1/s1
InChIKeyVFNINAGSDTZSKM-GOSISDBHSA-N
XLogP4.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 94819295
N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 49056636
(1S)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 31644447
1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea
CID 91812798
(1S)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 98672750
methyl 4-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 97040487
N-[(1-benzylpiperidin-3-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 47082202
(1S)-N-[[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 99845328
(1R)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 100679957
(1S)-N-[(1-pyridin-3-ylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 100712572
3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide
CID 71961591
(1R)-N-[[2-(methoxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 32601690

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide (CID 95986165) is (1S)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide is CSc1ccccc1CN1CCC(CNC(=O)[C@@H]2CC=CCC2)CC1.
What is the InChIKey of (1S)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is VFNINAGSDTZSKM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H30N2OS/c1-25-20-10-6-5-9-19(20)16-23-13-11-17(12-14-23)15-22-21(24)18-7-3-2-4-8-18/h2-3,5-6,9-10,17-18H,4,7-8,11-16H2,1H3,(H,22,24)/t18-/m1/s1.
What are the key properties of (1S)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 358.55 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 95986165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).