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

C23H20FN3OS2 — CID 41004715

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide
SMILESCc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)CSc3ccc(F)cc3)nc12
InChIInChI=1S/C23H20FN3OS2/c1-15-6-7-16(2)22-21(15)26-23(30-22)27(13-18-5-3-4-12-25-18)20(28)14-29-19-10-8-17(24)9-11-19/h3-12H,13-14H2,1-2H3
InChIKeyLNJZTFCMDAVUEO-UHFFFAOYSA-N
MW437.57 g/mol
LogP5.77
Rot. Bonds6

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

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 41004715) has the molecular formula C23H20FN3OS2 and a molecular weight of 437.57 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide
PubChem CID41004715
Molecular FormulaC23H20FN3OS2
Molecular Weight437.57 g/mol
Exact Mass437.10
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide
SMILESCc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)CSc3ccc(F)cc3)nc12
InChIInChI=1S/C23H20FN3OS2/c1-15-6-7-16(2)22-21(15)26-23(30-22)27(13-18-5-3-4-12-25-18)20(28)14-29-19-10-8-17(24)9-11-19/h3-12H,13-14H2,1-2H3
InChIKeyLNJZTFCMDAVUEO-UHFFFAOYSA-N
XLogP5.77
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 41004689
3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41004720
2-(4-fluorophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41004610
2-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41055667
2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41004700
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 18576576
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 18576575
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-(pyridin-2-ylmethyl)acetamide
CID 41056354
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 41180076
3-(4-chlorophenyl)sulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41004732
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 40697512
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 41087544

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide (CID 41004715) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide is Cc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)CSc3ccc(F)cc3)nc12.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is LNJZTFCMDAVUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3OS2/c1-15-6-7-16(2)22-21(15)26-23(30-22)27(13-18-5-3-4-12-25-18)20(28)14-29-19-10-8-17(24)9-11-19/h3-12H,13-14H2,1-2H3.
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 437.57 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 41004715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).