N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide

C23H20ClN3OS2 — CID 41319484

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
SMILESCc1cc(Cl)cc2sc(N(Cc3cccnc3)C(=O)CCSc3ccccc3)nc12
InChIInChI=1S/C23H20ClN3OS2/c1-16-12-18(24)13-20-22(16)26-23(30-20)27(15-17-6-5-10-25-14-17)21(28)9-11-29-19-7-3-2-4-8-19/h2-8,10,12-14H,9,11,15H2,1H3
InChIKeyPXHPOQYYHKXZFW-UHFFFAOYSA-N
MW454.02 g/mol
LogP6.37
Rot. Bonds7

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 41319484) has the molecular formula C23H20ClN3OS2 and a molecular weight of 454.02 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
PubChem CID41319484
Molecular FormulaC23H20ClN3OS2
Molecular Weight454.02 g/mol
Exact Mass453.07
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
SMILESCc1cc(Cl)cc2sc(N(Cc3cccnc3)C(=O)CCSc3ccccc3)nc12
InChIInChI=1S/C23H20ClN3OS2/c1-16-12-18(24)13-20-22(16)26-23(30-20)27(15-17-6-5-10-25-14-17)21(28)9-11-29-19-7-3-2-4-8-19/h2-8,10,12-14H,9,11,15H2,1H3
InChIKeyPXHPOQYYHKXZFW-UHFFFAOYSA-N
XLogP6.37
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.02
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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)-2-(4-chlorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319496
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319502
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319131
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319517
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 18572585
2-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41117720
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319173
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
CID 43968301
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]propanamide
CID 43963085
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-phenyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 43968285
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 41319443

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide (CID 41319484) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide is Cc1cc(Cl)cc2sc(N(Cc3cccnc3)C(=O)CCSc3ccccc3)nc12.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is PXHPOQYYHKXZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3OS2/c1-16-12-18(24)13-20-22(16)26-23(30-20)27(15-17-6-5-10-25-14-17)21(28)9-11-29-19-7-3-2-4-8-19/h2-8,10,12-14H,9,11,15H2,1H3.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 454.02 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 41319484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).