N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide

C25H25ClN2O2S — CID 1059812

IUPACN-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)c2ccc(Cl)cc2)C2CC2)s1
InChIInChI=1S/C25H25ClN2O2S/c1-18-7-14-23(31-18)16-27(15-19-5-3-2-4-6-19)24(29)17-28(22-12-13-22)25(30)20-8-10-21(26)11-9-20/h2-11,14,22H,12-13,15-17H2,1H3
InChIKeySQIOYRSFHMBUQH-UHFFFAOYSA-N
MW453.01 g/mol
LogP5.54
Rot. Bonds8

About N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide (PubChem CID 1059812) has the molecular formula C25H25ClN2O2S and a molecular weight of 453.01 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide
PubChem CID1059812
Molecular FormulaC25H25ClN2O2S
Molecular Weight453.01 g/mol
Exact Mass452.13
IUPAC NameN-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)c2ccc(Cl)cc2)C2CC2)s1
InChIInChI=1S/C25H25ClN2O2S/c1-18-7-14-23(31-18)16-27(15-19-5-3-2-4-6-19)24(29)17-28(22-12-13-22)25(30)20-8-10-21(26)11-9-20/h2-11,14,22H,12-13,15-17H2,1H3
InChIKeySQIOYRSFHMBUQH-UHFFFAOYSA-N
XLogP5.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.01
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
CID 1059814
4-chloro-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4009462
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-ethylbenzamide
CID 5172706
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylcyclopropanecarboxamide
CID 1059817
N-benzyl-2-[cyclopropyl(dimethylcarbamoyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3547829
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide
CID 3261144
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexylfuran-2-carboxamide
CID 1059842
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-tert-butyl-3-chlorobenzamide
CID 1059575
N-cyclohexyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4590419
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 5035260
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
CID 5041484
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methoxybenzamide
CID 5145973

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide?
The IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide (CID 1059812) is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide.
What is the SMILES notation for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide?
The canonical SMILES for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)c2ccc(Cl)cc2)C2CC2)s1.
What is the InChIKey of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide?
The InChIKey is SQIOYRSFHMBUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2S/c1-18-7-14-23(31-18)16-27(15-19-5-3-2-4-6-19)24(29)17-28(22-12-13-22)25(30)20-8-10-21(26)11-9-20/h2-11,14,22H,12-13,15-17H2,1H3.
What are the key properties of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide?
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide has a molecular weight of 453.01 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide is sourced from PubChem (CID 1059812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).