N-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide

C24H21N3O3S — CID 4289742

IUPACN-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide
SMILESCOc1cccc(C(CC(=O)Nc2nc3ccccc3s2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C24H21N3O3S/c1-30-18-11-7-10-17(14-18)20(25-23(29)16-8-3-2-4-9-16)15-22(28)27-24-26-19-12-5-6-13-21(19)31-24/h2-14,20H,15H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyNLEYXIJKUJONNK-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.80
Rot. Bonds7

About N-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide

N-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide (PubChem CID 4289742) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide
PubChem CID4289742
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC NameN-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide
SMILESCOc1cccc(C(CC(=O)Nc2nc3ccccc3s2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C24H21N3O3S/c1-30-18-11-7-10-17(14-18)20(25-23(29)16-8-3-2-4-9-16)15-22(28)27-24-26-19-12-5-6-13-21(19)31-24/h2-14,20H,15H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyNLEYXIJKUJONNK-UHFFFAOYSA-N
XLogP4.80
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]benzamide
CID 8881883
(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1122597
N-[3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 4857714
N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 1135920
N-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 2081100
3-amino-N-(1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 24699724
5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid
CID 55156366
3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 51309529
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1238182
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate
CID 5197177
N-[(1R)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 2113874
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-phenoxyphenoxy)acetamide
CID 2347857

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide (CID 4289742) is N-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide is COc1cccc(C(CC(=O)Nc2nc3ccccc3s2)NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide?
The InChIKey is NLEYXIJKUJONNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-30-18-11-7-10-17(14-18)20(25-23(29)16-8-3-2-4-9-16)15-22(28)27-24-26-19-12-5-6-13-21(19)31-24/h2-14,20H,15H2,1H3,(H,25,29)(H,26,27,28).
What are the key properties of N-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide?
N-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide has a molecular weight of 431.52 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide is sourced from PubChem (CID 4289742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).