N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrazine-2-carboxamide

C27H27ClN4O4 — CID 3184818

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrazine-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnccn1
InChIInChI=1S/C27H27ClN4O4/c28-20-9-7-19(8-10-20)25(26(33)31-21-4-2-1-3-5-21)32(27(34)22-15-29-12-13-30-22)16-18-6-11-23-24(14-18)36-17-35-23/h6-15,21,25H,1-5,16-17H2,(H,31,33)
InChIKeyBYZWVCKZFDNNSZ-UHFFFAOYSA-N
MW506.99 g/mol
LogP4.69
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrazine-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 3184818) has the molecular formula C27H27ClN4O4 and a molecular weight of 506.99 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrazine-2-carboxamide
PubChem CID3184818
Molecular FormulaC27H27ClN4O4
Molecular Weight506.99 g/mol
Exact Mass506.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrazine-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnccn1
InChIInChI=1S/C27H27ClN4O4/c28-20-9-7-19(8-10-20)25(26(33)31-21-4-2-1-3-5-21)32(27(34)22-15-29-12-13-30-22)16-18-6-11-23-24(14-18)36-17-35-23/h6-15,21,25H,1-5,16-17H2,(H,31,33)
InChIKeyBYZWVCKZFDNNSZ-UHFFFAOYSA-N
XLogP4.69
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]pyrazine-2-carboxamide
CID 3184838
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]pyridine-2-carboxamide
CID 3206147
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 25310583
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide
CID 4109390
N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 1167455
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809795
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 86809765
N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N-thiophen-2-ylpyrazine-2-carboxamide
CID 46262688
N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 3184635
N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide
CID 1167351
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide
CID 1469256
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 3174474

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrazine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrazine-2-carboxamide (CID 3184818) is N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrazine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrazine-2-carboxamide is O=C(NC1CCCCC1)C(c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnccn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrazine-2-carboxamide?
The InChIKey is BYZWVCKZFDNNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4/c28-20-9-7-19(8-10-20)25(26(33)31-21-4-2-1-3-5-21)32(27(34)22-15-29-12-13-30-22)16-18-6-11-23-24(14-18)36-17-35-23/h6-15,21,25H,1-5,16-17H2,(H,31,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrazine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 506.99 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 3184818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).