2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C27H28Cl2FN3O3S — CID 1031249

IUPAC2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C[C@H]1CCCO1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H28Cl2FN3O3S/c1-18-10-12-37-25(18)16-32(14-19-4-6-20(30)7-5-19)26(34)17-33(15-22-3-2-11-36-22)27(35)31-21-8-9-23(28)24(29)13-21/h4-10,12-13,22H,2-3,11,14-17H2,1H3,(H,31,35)/t22-/m1/s1
InChIKeyRHXHMIKULXWMKG-JOCHJYFZSA-N
MW564.51 g/mol
LogP6.74
Rot. Bonds9

About 2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 1031249) has the molecular formula C27H28Cl2FN3O3S and a molecular weight of 564.51 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID1031249
Molecular FormulaC27H28Cl2FN3O3S
Molecular Weight564.51 g/mol
Exact Mass563.12
IUPAC Name2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C[C@H]1CCCO1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H28Cl2FN3O3S/c1-18-10-12-37-25(18)16-32(14-19-4-6-20(30)7-5-19)26(34)17-33(15-22-3-2-11-36-22)27(35)31-21-8-9-23(28)24(29)13-21/h4-10,12-13,22H,2-3,11,14-17H2,1H3,(H,31,35)/t22-/m1/s1
InChIKeyRHXHMIKULXWMKG-JOCHJYFZSA-N
XLogP6.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.51
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3498527
N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3498164
N-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3621625
3-chloro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide
CID 4672801
N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3627765
N-benzyl-2-[(4-cyanophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3507684
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 5172548
N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3540842
N-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3507681
N-[(4-fluorophenyl)methyl]-2-[oxolan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5064442
2-[(3-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4059297
N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5034344

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 1031249) is 2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C[C@H]1CCCO1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is RHXHMIKULXWMKG-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H28Cl2FN3O3S/c1-18-10-12-37-25(18)16-32(14-19-4-6-20(30)7-5-19)26(34)17-33(15-22-3-2-11-36-22)27(35)31-21-8-9-23(28)24(29)13-21/h4-10,12-13,22H,2-3,11,14-17H2,1H3,(H,31,35)/t22-/m1/s1.
What are the key properties of 2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 564.51 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 1031249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).