N-[2-[(4-methylphenyl)methyl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

C28H31N3O4S — CID 3215855

IUPACN-[2-[(4-methylphenyl)methyl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1ccc(CN(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1
InChIInChI=1S/C28H31N3O4S/c1-20-11-13-21(14-12-20)19-31(25(32)18-30-27(33)24-10-6-16-36-24)26(22-7-3-2-4-8-22)28(34)29-17-23-9-5-15-35-23/h2-4,6-8,10-14,16,23,26H,5,9,15,17-19H2,1H3,(H,29,34)(H,30,33)
InChIKeyPONOHZQTZBEKML-UHFFFAOYSA-N
MW505.64 g/mol
LogP3.85
Rot. Bonds10

About N-[2-[(4-methylphenyl)methyl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[(4-methylphenyl)methyl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215855) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)methyl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)methyl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3215855
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC NameN-[2-[(4-methylphenyl)methyl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1ccc(CN(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1
InChIInChI=1S/C28H31N3O4S/c1-20-11-13-21(14-12-20)19-31(25(32)18-30-27(33)24-10-6-16-36-24)26(22-7-3-2-4-8-22)28(34)29-17-23-9-5-15-35-23/h2-4,6-8,10-14,16,23,26H,5,9,15,17-19H2,1H3,(H,29,34)(H,30,33)
InChIKeyPONOHZQTZBEKML-UHFFFAOYSA-N
XLogP3.85
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
(2S)-2-(1-benzothiophen-2-ylformamido)-4-methyl-N-(4-oxooxan-3-yl)pentanamide
CID 23648443
(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
N-(1-Benzyl-pyrrolidin-3-yl)-4-thiophen-3-yl-benzamide
CID 44214767
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-3-yl-benzamide
CID 44394590
N-((R)-1-Benzyl-pyrrolidin-3-yl)-4-thiophen-2-yl-benzamide
CID 44394636
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)methyl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[(4-methylphenyl)methyl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 3215855) is N-[2-[(4-methylphenyl)methyl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)methyl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[(4-methylphenyl)methyl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is Cc1ccc(CN(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)methyl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is PONOHZQTZBEKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-20-11-13-21(14-12-20)19-31(25(32)18-30-27(33)24-10-6-16-36-24)26(22-7-3-2-4-8-22)28(34)29-17-23-9-5-15-35-23/h2-4,6-8,10-14,16,23,26H,5,9,15,17-19H2,1H3,(H,29,34)(H,30,33).
What are the key properties of N-[2-[(4-methylphenyl)methyl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
N-[2-[(4-methylphenyl)methyl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)methyl-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).