N-[(Z)-1-cyclohexyl-3-[[(1R)-2,2-dimethyl-1-methylsulfanylpropyl]amino]-3-oxoprop-1-en-2-yl]pyrazine-2-carboxamide

C20H30N4O2S — CID 147425588

IUPACN-[(Z)-1-cyclohexyl-3-[[(1R)-2,2-dimethyl-1-methylsulfanylpropyl]amino]-3-oxoprop-1-en-2-yl]pyrazine-2-carboxamide
SMILESCS[C@@H](NC(=O)/C(=C/C1CCCCC1)NC(=O)c1cnccn1)C(C)(C)C
InChIInChI=1S/C20H30N4O2S/c1-20(2,3)19(27-4)24-17(25)15(12-14-8-6-5-7-9-14)23-18(26)16-13-21-10-11-22-16/h10-14,19H,5-9H2,1-4H3,(H,23,26)(H,24,25)/b15-12-/t19-/m1/s1
InChIKeyDTIGXPQJVAVASY-LJQBUTKESA-N
MW390.55 g/mol
LogP3.52
Rot. Bonds6

About N-[(Z)-1-cyclohexyl-3-[[(1R)-2,2-dimethyl-1-methylsulfanylpropyl]amino]-3-oxoprop-1-en-2-yl]pyrazine-2-carboxamide

N-[(Z)-1-cyclohexyl-3-[[(1R)-2,2-dimethyl-1-methylsulfanylpropyl]amino]-3-oxoprop-1-en-2-yl]pyrazine-2-carboxamide (PubChem CID 147425588) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is N-[(Z)-1-cyclohexyl-3-[[(1R)-2,2-dimethyl-1-methylsulfanylpropyl]amino]-3-oxoprop-1-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-cyclohexyl-3-[[(1R)-2,2-dimethyl-1-methylsulfanylpropyl]amino]-3-oxoprop-1-en-2-yl]pyrazine-2-carboxamide
PubChem CID147425588
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC NameN-[(Z)-1-cyclohexyl-3-[[(1R)-2,2-dimethyl-1-methylsulfanylpropyl]amino]-3-oxoprop-1-en-2-yl]pyrazine-2-carboxamide
SMILESCS[C@@H](NC(=O)/C(=C/C1CCCCC1)NC(=O)c1cnccn1)C(C)(C)C
InChIInChI=1S/C20H30N4O2S/c1-20(2,3)19(27-4)24-17(25)15(12-14-8-6-5-7-9-14)23-18(26)16-13-21-10-11-22-16/h10-14,19H,5-9H2,1-4H3,(H,23,26)(H,24,25)/b15-12-/t19-/m1/s1
InChIKeyDTIGXPQJVAVASY-LJQBUTKESA-N
XLogP3.52
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid
CID 67395867
N-(1-tert-butylazetidin-3-yl)pyrazine-2-carboxamide
CID 89460399
methyl 2-[[3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoate
CID 66705176
ethane;N-propan-2-ylpyrazine-2-carboxamide
CID 143147775
N-[(1S,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide
CID 159024590
(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid
CID 90269503
2-cyclopropyl-2-(pyrazine-2-carbonylamino)acetic acid
CID 62695126
N-(2,4-dimethylpentan-3-yl)pyrazine-2-carboxamide
CID 20782723
cyclohexane;N-[2-[[1-(diethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 144746975
3-methyl-2-(pyrazine-2-carbonylamino)-3-sulfanylbutanoic acid
CID 16770561
N-[(2R)-2-cyclohexyl-2-hydroxyethyl]pyrazine-2-carboxamide
CID 95292177
(2S)-3-cyclobutyl-2-(pyrazine-2-carbonylamino)propanoic acid
CID 162739047

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-cyclohexyl-3-[[(1R)-2,2-dimethyl-1-methylsulfanylpropyl]amino]-3-oxoprop-1-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(Z)-1-cyclohexyl-3-[[(1R)-2,2-dimethyl-1-methylsulfanylpropyl]amino]-3-oxoprop-1-en-2-yl]pyrazine-2-carboxamide (CID 147425588) is N-[(Z)-1-cyclohexyl-3-[[(1R)-2,2-dimethyl-1-methylsulfanylpropyl]amino]-3-oxoprop-1-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(Z)-1-cyclohexyl-3-[[(1R)-2,2-dimethyl-1-methylsulfanylpropyl]amino]-3-oxoprop-1-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(Z)-1-cyclohexyl-3-[[(1R)-2,2-dimethyl-1-methylsulfanylpropyl]amino]-3-oxoprop-1-en-2-yl]pyrazine-2-carboxamide is CS[C@@H](NC(=O)/C(=C/C1CCCCC1)NC(=O)c1cnccn1)C(C)(C)C.
What is the InChIKey of N-[(Z)-1-cyclohexyl-3-[[(1R)-2,2-dimethyl-1-methylsulfanylpropyl]amino]-3-oxoprop-1-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is DTIGXPQJVAVASY-LJQBUTKESA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-20(2,3)19(27-4)24-17(25)15(12-14-8-6-5-7-9-14)23-18(26)16-13-21-10-11-22-16/h10-14,19H,5-9H2,1-4H3,(H,23,26)(H,24,25)/b15-12-/t19-/m1/s1.
What are the key properties of N-[(Z)-1-cyclohexyl-3-[[(1R)-2,2-dimethyl-1-methylsulfanylpropyl]amino]-3-oxoprop-1-en-2-yl]pyrazine-2-carboxamide?
N-[(Z)-1-cyclohexyl-3-[[(1R)-2,2-dimethyl-1-methylsulfanylpropyl]amino]-3-oxoprop-1-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 390.55 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-cyclohexyl-3-[[(1R)-2,2-dimethyl-1-methylsulfanylpropyl]amino]-3-oxoprop-1-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 147425588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).