(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide

C24H33N5O2S — CID 92884231

IUPAC(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
SMILESCc1ccc(Sc2nccnc2N2CCC[C@H](C(=O)NCCCN3CCOCC3)C2)cc1
InChIInChI=1S/C24H33N5O2S/c1-19-5-7-21(8-6-19)32-24-22(25-10-11-27-24)29-13-2-4-20(18-29)23(30)26-9-3-12-28-14-16-31-17-15-28/h5-8,10-11,20H,2-4,9,12-18H2,1H3,(H,26,30)/t20-/m0/s1
InChIKeyKIBGXGPHDSHIGQ-FQEVSTJZSA-N
MW455.63 g/mol
LogP2.99
Rot. Bonds8

About (3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide

(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide (PubChem CID 92884231) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is (3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
PubChem CID92884231
Molecular FormulaC24H33N5O2S
Molecular Weight455.63 g/mol
Exact Mass455.24
IUPAC Name(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
SMILESCc1ccc(Sc2nccnc2N2CCC[C@H](C(=O)NCCCN3CCOCC3)C2)cc1
InChIInChI=1S/C24H33N5O2S/c1-19-5-7-21(8-6-19)32-24-22(25-10-11-27-24)29-13-2-4-20(18-29)23(30)26-9-3-12-28-14-16-31-17-15-28/h5-8,10-11,20H,2-4,9,12-18H2,1H3,(H,26,30)/t20-/m0/s1
InChIKeyKIBGXGPHDSHIGQ-FQEVSTJZSA-N
XLogP2.99
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 92884265
1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-pentylpiperidine-3-carboxamide
CID 46392303
N-(3-methoxypropyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392307
N-(3-methylbutyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834261
(3R)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 92897061
ethyl 3-[[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carbonyl]amino]propanoate
CID 50834361
(3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884191
N-cyclopropyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392301
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 92884183
(3S)-N-[(4-methylphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 92884309
(3R)-N-(2,5-dimethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884222
(3S)-1-[6-(4-methylphenyl)pyridazin-3-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 93055758

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide (CID 92884231) is (3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide is Cc1ccc(Sc2nccnc2N2CCC[C@H](C(=O)NCCCN3CCOCC3)C2)cc1.
What is the InChIKey of (3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide?
The InChIKey is KIBGXGPHDSHIGQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-19-5-7-21(8-6-19)32-24-22(25-10-11-27-24)29-13-2-4-20(18-29)23(30)26-9-3-12-28-14-16-31-17-15-28/h5-8,10-11,20H,2-4,9,12-18H2,1H3,(H,26,30)/t20-/m0/s1.
What are the key properties of (3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide?
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide has a molecular weight of 455.63 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 92884231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).