N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide

C27H35N3O4S — CID 3211246

IUPACN-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1ccc(C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)CNC(=O)c2cccs2)cc1
InChIInChI=1S/C27H35N3O4S/c1-19-11-13-20(14-12-19)25(27(33)29-21-7-3-2-4-8-21)30(18-22-9-5-15-34-22)24(31)17-28-26(32)23-10-6-16-35-23/h6,10-14,16,21-22,25H,2-5,7-9,15,17-18H2,1H3,(H,28,32)(H,29,33)
InChIKeySAHMWTZRNLDSFY-UHFFFAOYSA-N
MW497.66 g/mol
LogP3.98
Rot. Bonds9

About N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3211246) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3211246
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC NameN-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1ccc(C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)CNC(=O)c2cccs2)cc1
InChIInChI=1S/C27H35N3O4S/c1-19-11-13-20(14-12-19)25(27(33)29-21-7-3-2-4-8-21)30(18-22-9-5-15-34-22)24(31)17-28-26(32)23-10-6-16-35-23/h6,10-14,16,21-22,25H,2-5,7-9,15,17-18H2,1H3,(H,28,32)(H,29,33)
InChIKeySAHMWTZRNLDSFY-UHFFFAOYSA-N
XLogP3.98
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-5-phenylthiophene-2-carboxamide
CID 10303894
(Z)-4-methyl-N-(1-(3-methylthiophen-2-yl)-3-((3-morpholinopropyl)amino)-3-oxoprop-1-en-2-yl)benzamide
CID 2891946
4-Biphenyl-4-yl-thiophene-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 10091931
4-(4-Cyclohexyl-phenyl)-thiophene-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 10408590
N-(1-Benzyl-pyrrolidin-3-yl)-4-thiophen-2-yl-benzamide
CID 44214766
4-(4''-Acetyl-biphenyl-4-yl)-thiophene-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 44389246
N-((R)-1-Benzyl-pyrrolidin-3-yl)-4-thiophen-2-yl-benzamide
CID 44394636
(S)-hexyl 5-(2-(1-benzylpiperidin-4-yl)ethylamino)-5-oxo-2-(thiophene-2-carboxamido)pentanoate
CID 44550726
2-Oxo-2-(2-thienyl)ethyl ({[(4-methylbenzoyl)amino]acetyl}amino)acetate
CID 1614532
4-tert-Butyl-N-[1-(morpholine-4-carbonyl)-2-thiophen-2-yl-vinyl]-benzamide
CID 1894056
4-Methyl-N-[1-(3-morpholin-4-yl-propylcarbamoyl)-2-thiophen-2-yl-vinyl]-benzamide
CID 2131946
Methyl 4-[2-(cyclohexylamino)-1-[2-morpholin-4-ylethyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate
CID 3191170

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide (CID 3211246) is N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide is Cc1ccc(C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)CNC(=O)c2cccs2)cc1.
What is the InChIKey of N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is SAHMWTZRNLDSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-19-11-13-20(14-12-19)25(27(33)29-21-7-3-2-4-8-21)30(18-22-9-5-15-34-22)24(31)17-28-26(32)23-10-6-16-35-23/h6,10-14,16,21-22,25H,2-5,7-9,15,17-18H2,1H3,(H,28,32)(H,29,33).
What are the key properties of N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide?
N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 497.66 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3211246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).