N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(pyridin-2-ylmethyl)benzamide

C22H17F2N3OS2 — CID 41047474

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCCSc1ccccc1C(=O)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C22H17F2N3OS2/c1-2-29-18-9-4-3-8-16(18)21(28)27(13-15-7-5-6-10-25-15)22-26-20-17(24)11-14(23)12-19(20)30-22/h3-12H,2,13H2,1H3
InChIKeyYXCMPPPNPUWDPE-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.93
Rot. Bonds6

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(pyridin-2-ylmethyl)benzamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41047474) has the molecular formula C22H17F2N3OS2 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41047474
Molecular FormulaC22H17F2N3OS2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCCSc1ccccc1C(=O)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C22H17F2N3OS2/c1-2-29-18-9-4-3-8-16(18)21(28)27(13-15-7-5-6-10-25-15)22-26-20-17(24)11-14(23)12-19(20)30-22/h3-12H,2,13H2,1H3
InChIKeyYXCMPPPNPUWDPE-UHFFFAOYSA-N
XLogP5.93
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylsulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 16841753
5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41056142
4-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056164
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 40697587
4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988049
2-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41047599
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 41056122
2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41004700
2,4-difluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986390
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 41004699
4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988065
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18582166

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(pyridin-2-ylmethyl)benzamide (CID 41047474) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(pyridin-2-ylmethyl)benzamide is CCSc1ccccc1C(=O)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is YXCMPPPNPUWDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3OS2/c1-2-29-18-9-4-3-8-16(18)21(28)27(13-15-7-5-6-10-25-15)22-26-20-17(24)11-14(23)12-19(20)30-22/h3-12H,2,13H2,1H3.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 441.53 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41047474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).