3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide

C24H22ClN3OS2 — CID 41117785

IUPAC3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide
SMILESCc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)CCSc3ccc(Cl)cc3)nc12
InChIInChI=1S/C24H22ClN3OS2/c1-16-5-6-17(2)23-22(16)27-24(31-23)28(15-18-4-3-12-26-14-18)21(29)11-13-30-20-9-7-19(25)8-10-20/h3-10,12,14H,11,13,15H2,1-2H3
InChIKeyDBLNOXLEFNQHBX-UHFFFAOYSA-N
MW468.05 g/mol
LogP6.68
Rot. Bonds7

About 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide

3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 41117785) has the molecular formula C24H22ClN3OS2 and a molecular weight of 468.05 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide
PubChem CID41117785
Molecular FormulaC24H22ClN3OS2
Molecular Weight468.05 g/mol
Exact Mass467.09
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide
SMILESCc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)CCSc3ccc(Cl)cc3)nc12
InChIInChI=1S/C24H22ClN3OS2/c1-16-5-6-17(2)23-22(16)27-24(31-23)28(15-18-4-3-12-26-14-18)21(29)11-13-30-20-9-7-19(25)8-10-20/h3-10,12,14H,11,13,15H2,1-2H3
InChIKeyDBLNOXLEFNQHBX-UHFFFAOYSA-N
XLogP6.68
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.05
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide with MolForge

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Related Compounds

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319173
3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41004720
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41319484
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41117798
2-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41117720
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319211
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41117768
N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318900
4-(4-chlorophenyl)sulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 41318923
4-(4-chlorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 43965792
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41117742
N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318810

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide (CID 41117785) is 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide is Cc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)CCSc3ccc(Cl)cc3)nc12.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is DBLNOXLEFNQHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3OS2/c1-16-5-6-17(2)23-22(16)27-24(31-23)28(15-18-4-3-12-26-14-18)21(29)11-13-30-20-9-7-19(25)8-10-20/h3-10,12,14H,11,13,15H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide?
3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 468.05 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 41117785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).