N-(6-chloro-1,3-benzothiazol-2-yl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide

C19H13ClN4OS2 — CID 23093729

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)c1cccnc1SCc1ccncc1
InChIInChI=1S/C19H13ClN4OS2/c20-13-3-4-15-16(10-13)27-19(23-15)24-17(25)14-2-1-7-22-18(14)26-11-12-5-8-21-9-6-12/h1-10H,11H2,(H,23,24,25)
InChIKeyPCTOLOLRMVVERH-UHFFFAOYSA-N
MW412.93 g/mol
LogP5.28
Rot. Bonds5

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide (PubChem CID 23093729) has the molecular formula C19H13ClN4OS2 and a molecular weight of 412.93 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
PubChem CID23093729
Molecular FormulaC19H13ClN4OS2
Molecular Weight412.93 g/mol
Exact Mass412.02
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)c1cccnc1SCc1ccncc1
InChIInChI=1S/C19H13ClN4OS2/c20-13-3-4-15-16(10-13)27-19(23-15)24-17(25)14-2-1-7-22-18(14)26-11-12-5-8-21-9-6-12/h1-10H,11H2,(H,23,24,25)
InChIKeyPCTOLOLRMVVERH-UHFFFAOYSA-N
XLogP5.28
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.93
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
N-(4-chlorophenyl)-2-(quinolin-6-ylmethylsulfanyl)pyridine-3-carboxamide
CID 11847040
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[[piperidin-4-yl(pyridin-4-yl)methyl]amino]pyridine-3-carboxamide
CID 54396352
2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 3809613
N-(6-chloro-1,3-benzothiazol-2-yl)-5-methyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 108739126
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-2-oxopyridine-3-carboxamide
CID 110692949
3-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylbenzamide
CID 29277984
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide
CID 43156338
N-(6-chloro-1,3-benzothiazol-2-yl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 22576739
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 110706299
N-(3-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093989

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide (CID 23093729) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide is O=C(Nc1nc2ccc(Cl)cc2s1)c1cccnc1SCc1ccncc1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide?
The InChIKey is PCTOLOLRMVVERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4OS2/c20-13-3-4-15-16(10-13)27-19(23-15)24-17(25)14-2-1-7-22-18(14)26-11-12-5-8-21-9-6-12/h1-10H,11H2,(H,23,24,25).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide has a molecular weight of 412.93 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide is sourced from PubChem (CID 23093729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).