N-[2-(N-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide

C22H27N3O3S — CID 3211174

IUPACN-[2-(N-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)c(C)c1
InChIInChI=1S/C22H27N3O3S/c1-15-9-10-18(16(2)12-15)25(14-20(26)24-17-6-3-4-7-17)21(27)13-23-22(28)19-8-5-11-29-19/h5,8-12,17H,3-4,6-7,13-14H2,1-2H3,(H,23,28)(H,24,26)
InChIKeyXYEKBYHWUPAVMT-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.19
Rot. Bonds7

About N-[2-(N-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(N-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3211174) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[2-(N-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3211174
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[2-(N-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)c(C)c1
InChIInChI=1S/C22H27N3O3S/c1-15-9-10-18(16(2)12-15)25(14-20(26)24-17-6-3-4-7-17)21(27)13-23-22(28)19-8-5-11-29-19/h5,8-12,17H,3-4,6-7,13-14H2,1-2H3,(H,23,28)(H,24,26)
InChIKeyXYEKBYHWUPAVMT-UHFFFAOYSA-N
XLogP3.19
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(N-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3211174) is N-[2-(N-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(N-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(N-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide is Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)c(C)c1.
What is the InChIKey of N-[2-(N-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is XYEKBYHWUPAVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-15-9-10-18(16(2)12-15)25(14-20(26)24-17-6-3-4-7-17)21(27)13-23-22(28)19-8-5-11-29-19/h5,8-12,17H,3-4,6-7,13-14H2,1-2H3,(H,23,28)(H,24,26).
What are the key properties of N-[2-(N-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(N-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 413.54 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3211174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).