N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide

C24H21N3O2S — CID 176776992

IUPACN-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)NC(=O)CCc4ccccc4)cc3)sc2c1
InChIInChI=1S/C24H21N3O2S/c1-16-7-13-20-21(15-16)30-23(26-20)18-9-11-19(12-10-18)25-24(29)27-22(28)14-8-17-5-3-2-4-6-17/h2-7,9-13,15H,8,14H2,1H3,(H2,25,27,28,29)
InChIKeyXRRWHPLSSJBXLP-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.55
Rot. Bonds5

About N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide

N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide (PubChem CID 176776992) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide
PubChem CID176776992
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC NameN-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)NC(=O)CCc4ccccc4)cc3)sc2c1
InChIInChI=1S/C24H21N3O2S/c1-16-7-13-20-21(15-16)30-23(26-20)18-9-11-19(12-10-18)25-24(29)27-22(28)14-8-17-5-3-2-4-6-17/h2-7,9-13,15H,8,14H2,1H3,(H2,25,27,28,29)
InChIKeyXRRWHPLSSJBXLP-UHFFFAOYSA-N
XLogP5.55
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[(2-methylphenyl)methyl]urea
CID 108897255
1-(2-fluorophenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108866870
1-[2-(4-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108902175
1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108893640
1-[2-(3-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108901274
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide
CID 110620089
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]naphthalene-1-carboxamide
CID 3100049

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide?
The IUPAC name of N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide (CID 176776992) is N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide.
What is the SMILES notation for N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide?
The canonical SMILES for N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide is Cc1ccc2nc(-c3ccc(NC(=O)NC(=O)CCc4ccccc4)cc3)sc2c1.
What is the InChIKey of N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide?
The InChIKey is XRRWHPLSSJBXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-16-7-13-20-21(15-16)30-23(26-20)18-9-11-19(12-10-18)25-24(29)27-22(28)14-8-17-5-3-2-4-6-17/h2-7,9-13,15H,8,14H2,1H3,(H2,25,27,28,29).
What are the key properties of N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide?
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide has a molecular weight of 415.52 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide is sourced from PubChem (CID 176776992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).