N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide

C22H17ClFN3OS2 — CID 41117742

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
SMILESO=C(CCSc1ccc(F)cc1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C22H17ClFN3OS2/c23-18-4-1-5-19-21(18)26-22(30-19)27(14-15-3-2-11-25-13-15)20(28)10-12-29-17-8-6-16(24)7-9-17/h1-9,11,13H,10,12,14H2
InChIKeyGDTKVWUUTYAEDG-UHFFFAOYSA-N
MW457.98 g/mol
LogP6.20
Rot. Bonds7

About N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide

N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 41117742) has the molecular formula C22H17ClFN3OS2 and a molecular weight of 457.98 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
PubChem CID41117742
Molecular FormulaC22H17ClFN3OS2
Molecular Weight457.98 g/mol
Exact Mass457.05
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
SMILESO=C(CCSc1ccc(F)cc1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C22H17ClFN3OS2/c23-18-4-1-5-19-21(18)26-22(30-19)27(14-15-3-2-11-25-13-15)20(28)10-12-29-17-8-6-16(24)7-9-17/h1-9,11,13H,10,12,14H2
InChIKeyGDTKVWUUTYAEDG-UHFFFAOYSA-N
XLogP6.20
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318900
N-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41117654
4-(4-chlorophenyl)sulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 41318923
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319131
4-(4-chlorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 43965792
N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318810
2-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41117720
3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 41117785
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41319484
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 40983556
2-(4-chlorophenyl)sulfanyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41117738
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967313

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide (CID 41117742) is N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide is O=C(CCSc1ccc(F)cc1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is GDTKVWUUTYAEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3OS2/c23-18-4-1-5-19-21(18)26-22(30-19)27(14-15-3-2-11-25-13-15)20(28)10-12-29-17-8-6-16(24)7-9-17/h1-9,11,13H,10,12,14H2.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 457.98 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 41117742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).