N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide

C30H31N3O3S — CID 3219098

IUPACN-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CN(C(=O)c2cccs2)C(C(=O)NC2CCCCC2)c2ccc3ncccc3c2)cc1
InChIInChI=1S/C30H31N3O3S/c1-36-25-14-11-21(12-15-25)20-33(30(35)27-10-6-18-37-27)28(29(34)32-24-8-3-2-4-9-24)23-13-16-26-22(19-23)7-5-17-31-26/h5-7,10-19,24,28H,2-4,8-9,20H2,1H3,(H,32,34)
InChIKeyZLDUCYHRINOJTK-UHFFFAOYSA-N
MW513.66 g/mol
LogP6.14
Rot. Bonds8

About N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide

N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide (PubChem CID 3219098) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
PubChem CID3219098
Molecular FormulaC30H31N3O3S
Molecular Weight513.66 g/mol
Exact Mass513.21
IUPAC NameN-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CN(C(=O)c2cccs2)C(C(=O)NC2CCCCC2)c2ccc3ncccc3c2)cc1
InChIInChI=1S/C30H31N3O3S/c1-36-25-14-11-21(12-15-25)20-33(30(35)27-10-6-18-37-27)28(29(34)32-24-8-3-2-4-9-24)23-13-16-26-22(19-23)7-5-17-31-26/h5-7,10-19,24,28H,2-4,8-9,20H2,1H3,(H,32,34)
InChIKeyZLDUCYHRINOJTK-UHFFFAOYSA-N
XLogP6.14
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide (CID 3219098) is N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide is COc1ccc(CN(C(=O)c2cccs2)C(C(=O)NC2CCCCC2)c2ccc3ncccc3c2)cc1.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is ZLDUCYHRINOJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3S/c1-36-25-14-11-21(12-15-25)20-33(30(35)27-10-6-18-37-27)28(29(34)32-24-8-3-2-4-9-24)23-13-16-26-22(19-23)7-5-17-31-26/h5-7,10-19,24,28H,2-4,8-9,20H2,1H3,(H,32,34).
What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide?
N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 513.66 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 3219098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).