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

C25H28FN3O2S — CID 1060108

IUPACN-benzyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)Nc2ccccc2F)C(C)C)s1
InChIInChI=1S/C25H28FN3O2S/c1-18(2)29(25(31)27-23-12-8-7-11-22(23)26)17-24(30)28(15-20-9-5-4-6-10-20)16-21-14-13-19(3)32-21/h4-14,18H,15-17H2,1-3H3,(H,27,31)
InChIKeyXXYWXBQRSAOKDW-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.67
Rot. Bonds8

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

N-benzyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 1060108) has the molecular formula C25H28FN3O2S and a molecular weight of 453.58 g/mol. Its IUPAC name is N-benzyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID1060108
Molecular FormulaC25H28FN3O2S
Molecular Weight453.58 g/mol
Exact Mass453.19
IUPAC NameN-benzyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)Nc2ccccc2F)C(C)C)s1
InChIInChI=1S/C25H28FN3O2S/c1-18(2)29(25(31)27-23-12-8-7-11-22(23)26)17-24(30)28(15-20-9-5-4-6-10-20)16-21-14-13-19(3)32-21/h4-14,18H,15-17H2,1-3H3,(H,27,31)
InChIKeyXXYWXBQRSAOKDW-UHFFFAOYSA-N
XLogP5.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide
CID 1059749
N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 1060124
N-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5017970
N-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 1060106
N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide
CID 5097419
2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031135
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 1059752
2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3668488
N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3944333
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-[(2R)-butan-2-yl]hexanamide
CID 7416953
N-[(4-fluorophenyl)methyl]-2-[2-methylbutyl-[(2-methylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3603864

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 1060108) is N-benzyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)Nc2ccccc2F)C(C)C)s1.
What is the InChIKey of N-benzyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is XXYWXBQRSAOKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2S/c1-18(2)29(25(31)27-23-12-8-7-11-22(23)26)17-24(30)28(15-20-9-5-4-6-10-20)16-21-14-13-19(3)32-21/h4-14,18H,15-17H2,1-3H3,(H,27,31).
What are the key properties of N-benzyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 453.58 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 1060108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).