N-[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazine-2-carboxamide

C28H34N4O4S — CID 3184783

IUPACN-[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazine-2-carboxamide
SMILESCOc1ccc(CCN(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2sccc2C)cc1OC
InChIInChI=1S/C28H34N4O4S/c1-19-12-16-37-26(19)25(27(33)31-21-7-5-4-6-8-21)32(28(34)22-18-29-13-14-30-22)15-11-20-9-10-23(35-2)24(17-20)36-3/h9-10,12-14,16-18,21,25H,4-8,11,15H2,1-3H3,(H,31,33)
InChIKeyYINDPJLPQYBZHU-UHFFFAOYSA-N
MW522.67 g/mol
LogP4.74
Rot. Bonds10

About N-[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazine-2-carboxamide

N-[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazine-2-carboxamide (PubChem CID 3184783) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazine-2-carboxamide
PubChem CID3184783
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC NameN-[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazine-2-carboxamide
SMILESCOc1ccc(CCN(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2sccc2C)cc1OC
InChIInChI=1S/C28H34N4O4S/c1-19-12-16-37-26(19)25(27(33)31-21-7-5-4-6-8-21)32(28(34)22-18-29-13-14-30-22)15-11-20-9-10-23(35-2)24(17-20)36-3/h9-10,12-14,16-18,21,25H,4-8,11,15H2,1-3H3,(H,31,33)
InChIKeyYINDPJLPQYBZHU-UHFFFAOYSA-N
XLogP4.74
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazine-2-carboxamide
CID 3184757
N-[(1S)-2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide
CID 1167485
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]pyrazine-2-carboxamide
CID 98093939
N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 1167455
N-[(1S)-2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-N-(4-methylphenyl)pyrazine-2-carboxamide
CID 1167471
N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide
CID 1167509
N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazine-2-carboxamide
CID 23877700
N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 3184635
N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)pyrazine-2-carboxamide
CID 3184761
N-[(1S)-2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide
CID 7435195
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 93473341
N-[(1S)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 40965198

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazine-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazine-2-carboxamide (CID 3184783) is N-[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazine-2-carboxamide is COc1ccc(CCN(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2sccc2C)cc1OC.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazine-2-carboxamide?
The InChIKey is YINDPJLPQYBZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-19-12-16-37-26(19)25(27(33)31-21-7-5-4-6-8-21)32(28(34)22-18-29-13-14-30-22)15-11-20-9-10-23(35-2)24(17-20)36-3/h9-10,12-14,16-18,21,25H,4-8,11,15H2,1-3H3,(H,31,33).
What are the key properties of N-[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazine-2-carboxamide?
N-[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazine-2-carboxamide has a molecular weight of 522.67 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 3184783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).