N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide

C24H23N3O2S2 — CID 16813081

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
SMILESCOc1ccc2nc(N(Cc3cccnc3)C(=O)CCSc3ccc(C)cc3)sc2c1
InChIInChI=1S/C24H23N3O2S2/c1-17-5-8-20(9-6-17)30-13-11-23(28)27(16-18-4-3-12-25-15-18)24-26-21-10-7-19(29-2)14-22(21)31-24/h3-10,12,14-15H,11,13,16H2,1-2H3
InChIKeyWPRMCGPUYANWDX-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.72
Rot. Bonds8

About N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 16813081) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
PubChem CID16813081
Molecular FormulaC24H23N3O2S2
Molecular Weight449.60 g/mol
Exact Mass449.12
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
SMILESCOc1ccc2nc(N(Cc3cccnc3)C(=O)CCSc3ccc(C)cc3)sc2c1
InChIInChI=1S/C24H23N3O2S2/c1-17-5-8-20(9-6-17)30-13-11-23(28)27(16-18-4-3-12-25-15-18)24-26-21-10-7-19(29-2)14-22(21)31-24/h3-10,12,14-15H,11,13,16H2,1-2H3
InChIKeyWPRMCGPUYANWDX-UHFFFAOYSA-N
XLogP5.72
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41318797
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41086678
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319042
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41117768
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319065
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319026
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319090
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-yl-N-(pyridin-3-ylmethyl)acetamide
CID 16849710
N-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41117654
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319152
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 43968032
N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 16813049

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide (CID 16813081) is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide is COc1ccc2nc(N(Cc3cccnc3)C(=O)CCSc3ccc(C)cc3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is WPRMCGPUYANWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-17-5-8-20(9-6-17)30-13-11-23(28)27(16-18-4-3-12-25-15-18)24-26-21-10-7-19(29-2)14-22(21)31-24/h3-10,12,14-15H,11,13,16H2,1-2H3.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 449.60 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 16813081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).