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

C18H15N5OS2 — CID 22170432

IUPACN-(cyanomethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide
SMILESCc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCC#N
InChIInChI=1S/C18H15N5OS2/c1-12-5-6-13(10-14(12)17(24)21-9-7-19)25-16-11-22-18(26-16)23-15-4-2-3-8-20-15/h2-6,8,10-11H,9H2,1H3,(H,21,24)(H,20,22,23)
InChIKeyCQGJAHNJUFRFHD-UHFFFAOYSA-N
MW381.49 g/mol
LogP3.99
Rot. Bonds6

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

N-(cyanomethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide (PubChem CID 22170432) has the molecular formula C18H15N5OS2 and a molecular weight of 381.49 g/mol. Its IUPAC name is N-(cyanomethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide
PubChem CID22170432
Molecular FormulaC18H15N5OS2
Molecular Weight381.49 g/mol
Exact Mass381.07
IUPAC NameN-(cyanomethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide
SMILESCc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCC#N
InChIInChI=1S/C18H15N5OS2/c1-12-5-6-13(10-14(12)17(24)21-9-7-19)25-16-11-22-18(26-16)23-15-4-2-3-8-20-15/h2-6,8,10-11H,9H2,1H3,(H,21,24)(H,20,22,23)
InChIKeyCQGJAHNJUFRFHD-UHFFFAOYSA-N
XLogP3.99
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide?
The IUPAC name of N-(cyanomethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide (CID 22170432) is N-(cyanomethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide?
The canonical SMILES for N-(cyanomethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide is Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide?
The InChIKey is CQGJAHNJUFRFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS2/c1-12-5-6-13(10-14(12)17(24)21-9-7-19)25-16-11-22-18(26-16)23-15-4-2-3-8-20-15/h2-6,8,10-11H,9H2,1H3,(H,21,24)(H,20,22,23).
What are the key properties of N-(cyanomethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide?
N-(cyanomethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide has a molecular weight of 381.49 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzamide is sourced from PubChem (CID 22170432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).