N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide

C22H27N3O4S — CID 3211292

IUPACN-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)cc1
InChIInChI=1S/C22H27N3O4S/c1-29-18-11-9-17(10-12-18)25(15-20(26)24-16-6-3-2-4-7-16)21(27)14-23-22(28)19-8-5-13-30-19/h5,8-13,16H,2-4,6-7,14-15H2,1H3,(H,23,28)(H,24,26)
InChIKeyDBWPERWDBIOBIE-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.97
Rot. Bonds8

About N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3211292) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3211292
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)cc1
InChIInChI=1S/C22H27N3O4S/c1-29-18-11-9-17(10-12-18)25(15-20(26)24-16-6-3-2-4-7-16)21(27)14-23-22(28)19-8-5-13-30-19/h5,8-13,16H,2-4,6-7,14-15H2,1H3,(H,23,28)(H,24,26)
InChIKeyDBWPERWDBIOBIE-UHFFFAOYSA-N
XLogP2.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3211292) is N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide is COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)cc1.
What is the InChIKey of N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is DBWPERWDBIOBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-29-18-11-9-17(10-12-18)25(15-20(26)24-16-6-3-2-4-7-16)21(27)14-23-22(28)19-8-5-13-30-19/h5,8-13,16H,2-4,6-7,14-15H2,1H3,(H,23,28)(H,24,26).
What are the key properties of N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 429.54 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3211292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).