N-(2-cyanoethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide

C19H17N5OS2 — CID 10157542

IUPACN-(2-cyanoethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide
SMILESCc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCCC#N
InChIInChI=1S/C19H17N5OS2/c1-13-6-7-14(11-15(13)18(25)22-10-4-8-20)26-17-12-23-19(27-17)24-16-5-2-3-9-21-16/h2-3,5-7,9,11-12H,4,10H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyZGXYSCDQVGNQKN-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.38
Rot. Bonds7

About N-(2-cyanoethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide

N-(2-cyanoethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide (PubChem CID 10157542) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide
PubChem CID10157542
Molecular FormulaC19H17N5OS2
Molecular Weight395.51 g/mol
Exact Mass395.09
IUPAC NameN-(2-cyanoethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide
SMILESCc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCCC#N
InChIInChI=1S/C19H17N5OS2/c1-13-6-7-14(11-15(13)18(25)22-10-4-8-20)26-17-12-23-19(27-17)24-16-5-2-3-9-21-16/h2-3,5-7,9,11-12H,4,10H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyZGXYSCDQVGNQKN-UHFFFAOYSA-N
XLogP4.38
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide?
The IUPAC name of N-(2-cyanoethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide (CID 10157542) is N-(2-cyanoethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide?
The canonical SMILES for N-(2-cyanoethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide is Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCCC#N.
What is the InChIKey of N-(2-cyanoethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide?
The InChIKey is ZGXYSCDQVGNQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS2/c1-13-6-7-14(11-15(13)18(25)22-10-4-8-20)26-17-12-23-19(27-17)24-16-5-2-3-9-21-16/h2-3,5-7,9,11-12H,4,10H2,1H3,(H,22,25)(H,21,23,24).
What are the key properties of N-(2-cyanoethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide?
N-(2-cyanoethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide has a molecular weight of 395.51 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide is sourced from PubChem (CID 10157542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).