N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide

C25H24N4O2S — CID 56581863

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C25H24N4O2S/c1-29(17-18-8-3-2-4-9-18)25(31)26-15-14-23(30)27-20-11-7-10-19(16-20)24-28-21-12-5-6-13-22(21)32-24/h2-13,16H,14-15,17H2,1H3,(H,26,31)(H,27,30)
InChIKeyHFGSLHWZLQPJQG-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.13
Rot. Bonds7

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide (PubChem CID 56581863) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide
PubChem CID56581863
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C25H24N4O2S/c1-29(17-18-8-3-2-4-9-18)25(31)26-15-14-23(30)27-20-11-7-10-19(16-20)24-28-21-12-5-6-13-22(21)32-24/h2-13,16H,14-15,17H2,1H3,(H,26,31)(H,27,30)
InChIKeyHFGSLHWZLQPJQG-UHFFFAOYSA-N
XLogP5.13
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 16849367
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 16911452
tert-butyl N-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-methylcarbamate
CID 56520607
4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide
CID 18585740
S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate
CID 16949140
2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid
CID 122109906
3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-N-(pyridin-2-ylmethyl)benzamide
CID 56580226
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 5016157
N-(3-amino-4-methoxyphenyl)-3-[[benzyl(methyl)carbamoyl]amino]propanamide;hydrochloride
CID 119419694
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 3454814
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 16799530

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide (CID 56581863) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide is CN(Cc1ccccc1)C(=O)NCCC(=O)Nc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide?
The InChIKey is HFGSLHWZLQPJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-29(17-18-8-3-2-4-9-18)25(31)26-15-14-23(30)27-20-11-7-10-19(16-20)24-28-21-12-5-6-13-22(21)32-24/h2-13,16H,14-15,17H2,1H3,(H,26,31)(H,27,30).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide has a molecular weight of 444.56 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide is sourced from PubChem (CID 56581863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).