N-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide

C23H21N3OS2 — CID 40697512

IUPACN-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
SMILESCCc1cccc2sc(N(Cc3ccccn3)C(=O)CSc3ccccc3)nc12
InChIInChI=1S/C23H21N3OS2/c1-2-17-9-8-13-20-22(17)25-23(29-20)26(15-18-10-6-7-14-24-18)21(27)16-28-19-11-4-3-5-12-19/h3-14H,2,15-16H2,1H3
InChIKeyKJJHUDSAGPJTHC-UHFFFAOYSA-N
MW419.58 g/mol
LogP5.58
Rot. Bonds7

About N-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide

N-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 40697512) has the molecular formula C23H21N3OS2 and a molecular weight of 419.58 g/mol. Its IUPAC name is N-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
PubChem CID40697512
Molecular FormulaC23H21N3OS2
Molecular Weight419.58 g/mol
Exact Mass419.11
IUPAC NameN-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
SMILESCCc1cccc2sc(N(Cc3ccccn3)C(=O)CSc3ccccc3)nc12
InChIInChI=1S/C23H21N3OS2/c1-2-17-9-8-13-20-22(17)25-23(29-20)26(15-18-10-6-7-14-24-18)21(27)16-28-19-11-4-3-5-12-19/h3-14H,2,15-16H2,1H3
InChIKeyKJJHUDSAGPJTHC-UHFFFAOYSA-N
XLogP5.58
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.58
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 18576575
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 41004689
N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 40519143
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 18576576
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 40697587
N-(4-chloro-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-2-ylmethyl)butanamide
CID 41086010
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40519152
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41055404
4-(dimethylamino)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519158
4-tert-butyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055400
5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40698059
N-(4-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 43987198

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide (CID 40697512) is N-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for N-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for N-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide is CCc1cccc2sc(N(Cc3ccccn3)C(=O)CSc3ccccc3)nc12.
What is the InChIKey of N-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is KJJHUDSAGPJTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS2/c1-2-17-9-8-13-20-22(17)25-23(29-20)26(15-18-10-6-7-14-24-18)21(27)16-28-19-11-4-3-5-12-19/h3-14H,2,15-16H2,1H3.
What are the key properties of N-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide?
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 419.58 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 40697512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).