N-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C25H28ClN3O2S — CID 1060106

IUPACN-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)Nc2cccc(Cl)c2)C(C)C)s1
InChIInChI=1S/C25H28ClN3O2S/c1-18(2)29(25(31)27-22-11-7-10-21(26)14-22)17-24(30)28(15-20-8-5-4-6-9-20)16-23-13-12-19(3)32-23/h4-14,18H,15-17H2,1-3H3,(H,27,31)
InChIKeyYSZIVOWRIDSKFS-UHFFFAOYSA-N
MW470.04 g/mol
LogP6.18
Rot. Bonds8

About N-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 1060106) has the molecular formula C25H28ClN3O2S and a molecular weight of 470.04 g/mol. Its IUPAC name is N-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID1060106
Molecular FormulaC25H28ClN3O2S
Molecular Weight470.04 g/mol
Exact Mass469.16
IUPAC NameN-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)Nc2cccc(Cl)c2)C(C)C)s1
InChIInChI=1S/C25H28ClN3O2S/c1-18(2)29(25(31)27-22-11-7-10-21(26)14-22)17-24(30)28(15-20-8-5-4-6-9-20)16-23-13-12-19(3)32-23/h4-14,18H,15-17H2,1-3H3,(H,27,31)
InChIKeyYSZIVOWRIDSKFS-UHFFFAOYSA-N
XLogP6.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.04
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 1060124
N-benzyl-2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4301120
N-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5017970
N-benzyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 1060108
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-chlorobenzamide
CID 5161438
N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3972091
2-[(3-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4527840
N-benzyl-2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3649783
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 1059752
N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3659655
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide
CID 1059749
N-benzyl-2-[2-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4573458

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 1060106) is N-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)Nc2cccc(Cl)c2)C(C)C)s1.
What is the InChIKey of N-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is YSZIVOWRIDSKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2S/c1-18(2)29(25(31)27-22-11-7-10-21(26)14-22)17-24(30)28(15-20-8-5-4-6-9-20)16-23-13-12-19(3)32-23/h4-14,18H,15-17H2,1-3H3,(H,27,31).
What are the key properties of N-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 470.04 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 1060106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).