N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide

C23H19F2N3OS2 — CID 41004699

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
SMILESCc1ccc(SCCC(=O)N(Cc2ccccn2)c2nc3c(F)cc(F)cc3s2)cc1
InChIInChI=1S/C23H19F2N3OS2/c1-15-5-7-18(8-6-15)30-11-9-21(29)28(14-17-4-2-3-10-26-17)23-27-22-19(25)12-16(24)13-20(22)31-23/h2-8,10,12-13H,9,11,14H2,1H3
InChIKeyLYYNMDOYWDAIQR-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.99
Rot. Bonds7

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 41004699) has the molecular formula C23H19F2N3OS2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
PubChem CID41004699
Molecular FormulaC23H19F2N3OS2
Molecular Weight455.56 g/mol
Exact Mass455.09
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
SMILESCc1ccc(SCCC(=O)N(Cc2ccccn2)c2nc3c(F)cc(F)cc3s2)cc1
InChIInChI=1S/C23H19F2N3OS2/c1-15-5-7-18(8-6-15)30-11-9-21(29)28(14-17-4-2-3-10-26-17)23-27-22-19(25)12-16(24)13-20(22)31-23/h2-8,10,12-13H,9,11,14H2,1H3
InChIKeyLYYNMDOYWDAIQR-UHFFFAOYSA-N
XLogP5.99
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41004700
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 41087329
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)butanamide
CID 41086344
N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 16813049
N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 40519143
3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41004720
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41047474
2-(4-fluorophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41004610
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 41004689
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 41325600
4-(4-fluorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 16841758
3-(4-chlorophenyl)sulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41004732

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide (CID 41004699) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide is Cc1ccc(SCCC(=O)N(Cc2ccccn2)c2nc3c(F)cc(F)cc3s2)cc1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is LYYNMDOYWDAIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3OS2/c1-15-5-7-18(8-6-15)30-11-9-21(29)28(14-17-4-2-3-10-26-17)23-27-22-19(25)12-16(24)13-20(22)31-23/h2-8,10,12-13H,9,11,14H2,1H3.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 455.56 g/mol, XLogP of 5.99, 7 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)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 41004699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).