N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C27H32ClN3O2S — CID 3972091

IUPACN-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(CC(C)C)C(=O)Nc2ccc(C)c(Cl)c2)s1
InChIInChI=1S/C27H32ClN3O2S/c1-19(2)15-31(27(33)29-23-12-10-20(3)25(28)14-23)18-26(32)30(16-22-8-6-5-7-9-22)17-24-13-11-21(4)34-24/h5-14,19H,15-18H2,1-4H3,(H,29,33)
InChIKeyFVZZJBRZIDUINM-UHFFFAOYSA-N
MW498.09 g/mol
LogP6.74
Rot. Bonds9

About N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3972091) has the molecular formula C27H32ClN3O2S and a molecular weight of 498.09 g/mol. Its IUPAC name is N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID3972091
Molecular FormulaC27H32ClN3O2S
Molecular Weight498.09 g/mol
Exact Mass497.19
IUPAC NameN-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(CC(C)C)C(=O)Nc2ccc(C)c(Cl)c2)s1
InChIInChI=1S/C27H32ClN3O2S/c1-19(2)15-31(27(33)29-23-12-10-20(3)25(28)14-23)18-26(32)30(16-22-8-6-5-7-9-22)17-24-13-11-21(4)34-24/h5-14,19H,15-18H2,1-4H3,(H,29,33)
InChIKeyFVZZJBRZIDUINM-UHFFFAOYSA-N
XLogP6.74
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.09
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3659655
N-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 1060106
N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3944333
N-benzyl-2-[2-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4573458
N-benzyl-2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4301120
N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 1060124
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3465947
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide
CID 3388863
N-benzyl-2-[(3-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 1060127
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide
CID 7337704
N-benzyl-2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3649783
N-benzyl-2-[(4-cyanophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3893513

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3972091) is N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CC(C)C)C(=O)Nc2ccc(C)c(Cl)c2)s1.
What is the InChIKey of N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is FVZZJBRZIDUINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O2S/c1-19(2)15-31(27(33)29-23-12-10-20(3)25(28)14-23)18-26(32)30(16-22-8-6-5-7-9-22)17-24-13-11-21(4)34-24/h5-14,19H,15-18H2,1-4H3,(H,29,33).
What are the key properties of N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 498.09 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3972091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).