N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide

C22H27N3O3S — CID 3691071

IUPACN-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)c1
InChIInChI=1S/C22H27N3O3S/c1-16-7-5-10-18(13-16)25(15-20(26)24-17-8-3-2-4-9-17)21(27)14-23-22(28)19-11-6-12-29-19/h5-7,10-13,17H,2-4,8-9,14-15H2,1H3,(H,23,28)(H,24,26)
InChIKeyQWIWEIGQAFKJGT-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.27
Rot. Bonds7

About N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3691071) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3691071
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)c1
InChIInChI=1S/C22H27N3O3S/c1-16-7-5-10-18(13-16)25(15-20(26)24-17-8-3-2-4-9-17)21(27)14-23-22(28)19-11-6-12-29-19/h5-7,10-13,17H,2-4,8-9,14-15H2,1H3,(H,23,28)(H,24,26)
InChIKeyQWIWEIGQAFKJGT-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3211290
N-[2-(cyclooctylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 4082368
N-cycloheptyl-2-(N-ethyl-3-methylanilino)acetamide
CID 109005664
2-(N-acetyl-3-methylanilino)-N-cyclopropylacetamide
CID 113167455
N-cyclopentyl-N'-ethyl-N'-(3-methylphenyl)propanediamide
CID 108942305
N-[2-(N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3211053
N-cyclohexyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)acetamide
CID 3182279
N-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215630
4,5-dichloro-N-[2-(cyclopentylamino)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide
CID 1463083
N-[2-[[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 3211077
N-[2-(N-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3210955
4-amino-5-N-[2-(cyclopentylamino)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3831172

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3691071) is N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide is Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)c1.
What is the InChIKey of N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is QWIWEIGQAFKJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-16-7-5-10-18(13-16)25(15-20(26)24-17-8-3-2-4-9-17)21(27)14-23-22(28)19-11-6-12-29-19/h5-7,10-13,17H,2-4,8-9,14-15H2,1H3,(H,23,28)(H,24,26).
What are the key properties of N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(N-[2-(cyclohexylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 413.54 g/mol, XLogP of 3.27, 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-(cyclohexylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3691071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).