N-(4-chloro-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-2-ylmethyl)benzamide

C20H12ClF2N3OS — CID 43986002

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(c1ccc(F)c(F)c1)N(Cc1ccccn1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H12ClF2N3OS/c21-14-5-3-6-17-18(14)25-20(28-17)26(11-13-4-1-2-9-24-13)19(27)12-7-8-15(22)16(23)10-12/h1-10H,11H2
InChIKeyLLUZQKOLROLOIX-UHFFFAOYSA-N
MW415.85 g/mol
LogP5.47
Rot. Bonds4

About N-(4-chloro-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-2-ylmethyl)benzamide

N-(4-chloro-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43986002) has the molecular formula C20H12ClF2N3OS and a molecular weight of 415.85 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-2-ylmethyl)benzamide
PubChem CID43986002
Molecular FormulaC20H12ClF2N3OS
Molecular Weight415.85 g/mol
Exact Mass415.04
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(c1ccc(F)c(F)c1)N(Cc1ccccn1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H12ClF2N3OS/c21-14-5-3-6-17-18(14)25-20(28-17)26(11-13-4-1-2-9-24-13)19(27)12-7-8-15(22)16(23)10-12/h1-10H,11H2
InChIKeyLLUZQKOLROLOIX-UHFFFAOYSA-N
XLogP5.47
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.85
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987335
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 40699731
N-(4-chloro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41127157
5-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41055502
5-bromo-2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986492
N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide
CID 41055534
N-(4-chloro-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 43987774
N-(4-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 41055540
3,4-difluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986012
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 41055351
4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41319323
N-(4-chloro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 16803722

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-2-ylmethyl)benzamide (CID 43986002) is N-(4-chloro-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-2-ylmethyl)benzamide is O=C(c1ccc(F)c(F)c1)N(Cc1ccccn1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is LLUZQKOLROLOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF2N3OS/c21-14-5-3-6-17-18(14)25-20(28-17)26(11-13-4-1-2-9-24-13)19(27)12-7-8-15(22)16(23)10-12/h1-10H,11H2.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-2-ylmethyl)benzamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 415.85 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43986002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).