4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoylamino]-N-(2-methoxyphenyl)benzamide

C23H24ClN3O3S — CID 55361798

IUPAC4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoylamino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)C(C)N(C)Cc2ccc(Cl)s2)cc1
InChIInChI=1S/C23H24ClN3O3S/c1-15(27(2)14-18-12-13-21(24)31-18)22(28)25-17-10-8-16(9-11-17)23(29)26-19-6-4-5-7-20(19)30-3/h4-13,15H,14H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyJTZRXVJNWROBAN-UHFFFAOYSA-N
MW457.98 g/mol
LogP5.12
Rot. Bonds8

About 4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoylamino]-N-(2-methoxyphenyl)benzamide

4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoylamino]-N-(2-methoxyphenyl)benzamide (PubChem CID 55361798) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is 4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoylamino]-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoylamino]-N-(2-methoxyphenyl)benzamide
PubChem CID55361798
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Name4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoylamino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)C(C)N(C)Cc2ccc(Cl)s2)cc1
InChIInChI=1S/C23H24ClN3O3S/c1-15(27(2)14-18-12-13-21(24)31-18)22(28)25-17-10-8-16(9-11-17)23(29)26-19-6-4-5-7-20(19)30-3/h4-13,15H,14H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyJTZRXVJNWROBAN-UHFFFAOYSA-N
XLogP5.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2S)-2-[(2,3-dichlorophenyl)methyl-methylamino]propanoyl]amino]-N-(2-methoxyphenyl)benzamide
CID 27222135
4-[2-[(4-ethoxyphenyl)methyl-methylamino]propanoylamino]-N-(2-methoxyphenyl)benzamide
CID 46801521
(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9295189
4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 4788052
2-[benzyl(methyl)amino]-N-(2-methoxyphenyl)propanamide
CID 42911817
4-[[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]amino]-N-(2-methoxyphenyl)benzamide
CID 30798118
4-[[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]amino]-N-(2-methoxyphenyl)benzamide
CID 30798117
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide
CID 9357555
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide
CID 46561666
N-benzyl-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide
CID 51178868
(2R)-2-[(2-fluorophenyl)methyl-methylamino]-N-(2-methoxyphenyl)propanamide
CID 8517845
4-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 55843241

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoylamino]-N-(2-methoxyphenyl)benzamide?
The IUPAC name of 4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoylamino]-N-(2-methoxyphenyl)benzamide (CID 55361798) is 4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoylamino]-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoylamino]-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoylamino]-N-(2-methoxyphenyl)benzamide is COc1ccccc1NC(=O)c1ccc(NC(=O)C(C)N(C)Cc2ccc(Cl)s2)cc1.
What is the InChIKey of 4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoylamino]-N-(2-methoxyphenyl)benzamide?
The InChIKey is JTZRXVJNWROBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-15(27(2)14-18-12-13-21(24)31-18)22(28)25-17-10-8-16(9-11-17)23(29)26-19-6-4-5-7-20(19)30-3/h4-13,15H,14H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of 4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoylamino]-N-(2-methoxyphenyl)benzamide?
4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoylamino]-N-(2-methoxyphenyl)benzamide has a molecular weight of 457.98 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoylamino]-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 55361798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).