N-cyclohexyl-4-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]piperidine-1-carboxamide

C22H31N3O2S — CID 86875268

IUPACN-cyclohexyl-4-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]piperidine-1-carboxamide
SMILESCSc1ccc(/C=C/C(=O)NC2CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIInChI=1S/C22H31N3O2S/c1-28-20-10-7-17(8-11-20)9-12-21(26)23-19-13-15-25(16-14-19)22(27)24-18-5-3-2-4-6-18/h7-12,18-19H,2-6,13-16H2,1H3,(H,23,26)(H,24,27)/b12-9+
InChIKeyACCYEWGXDSPHQC-FMIVXFBMSA-N
MW401.58 g/mol
LogP4.04
Rot. Bonds5

About N-cyclohexyl-4-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]piperidine-1-carboxamide

N-cyclohexyl-4-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]piperidine-1-carboxamide (PubChem CID 86875268) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is N-cyclohexyl-4-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]piperidine-1-carboxamide
PubChem CID86875268
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC NameN-cyclohexyl-4-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]piperidine-1-carboxamide
SMILESCSc1ccc(/C=C/C(=O)NC2CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIInChI=1S/C22H31N3O2S/c1-28-20-10-7-17(8-11-20)9-12-21(26)23-19-13-15-25(16-14-19)22(27)24-18-5-3-2-4-6-18/h7-12,18-19H,2-6,13-16H2,1H3,(H,23,26)(H,24,27)/b12-9+
InChIKeyACCYEWGXDSPHQC-FMIVXFBMSA-N
XLogP4.04
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-4-[2-(4-methylsulfanylphenyl)acetyl]piperazine-1-carboxamide
CID 110813116
N-(1-acetylpiperidin-4-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 71901761
(E)-3-(4-tert-butylphenyl)-N-cyclohexylprop-2-enamide
CID 1322783
(E)-N-cyclooctyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6267818
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
(Z)-N-cycloheptyl-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 19167042
(Z)-N-cyclooctyl-3-(4-ethylphenyl)prop-2-enamide
CID 19579728
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate
CID 76868532
4-[(E)-3-(cycloheptylamino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35559791
tert-butyl 4-[3-(4-methylphenyl)prop-2-enoylamino]piperidine-1-carboxylate
CID 76868527
(E)-3-phenyl-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]prop-2-enamide
CID 127179670
N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide
CID 3655880

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]piperidine-1-carboxamide?
The IUPAC name of N-cyclohexyl-4-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]piperidine-1-carboxamide (CID 86875268) is N-cyclohexyl-4-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]piperidine-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]piperidine-1-carboxamide?
The canonical SMILES for N-cyclohexyl-4-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]piperidine-1-carboxamide is CSc1ccc(/C=C/C(=O)NC2CCN(C(=O)NC3CCCCC3)CC2)cc1.
What is the InChIKey of N-cyclohexyl-4-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]piperidine-1-carboxamide?
The InChIKey is ACCYEWGXDSPHQC-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-28-20-10-7-17(8-11-20)9-12-21(26)23-19-13-15-25(16-14-19)22(27)24-18-5-3-2-4-6-18/h7-12,18-19H,2-6,13-16H2,1H3,(H,23,26)(H,24,27)/b12-9+.
What are the key properties of N-cyclohexyl-4-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]piperidine-1-carboxamide?
N-cyclohexyl-4-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]piperidine-1-carboxamide has a molecular weight of 401.58 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 86875268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).