N-(2-aminophenyl)-4-[(2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-sulfanylmethyl]benzamide

C21H19N5OS2 — CID 87858708

IUPACN-(2-aminophenyl)-4-[(2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(C(S)C2=NNC(c3ccccn3)S2)cc1
InChIInChI=1S/C21H19N5OS2/c22-15-5-1-2-6-16(15)24-19(27)14-10-8-13(9-11-14)18(28)21-26-25-20(29-21)17-7-3-4-12-23-17/h1-12,18,20,25,28H,22H2,(H,24,27)
InChIKeyFWHVWUFWSFRIIQ-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.24
Rot. Bonds5

About N-(2-aminophenyl)-4-[(2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-sulfanylmethyl]benzamide

N-(2-aminophenyl)-4-[(2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-sulfanylmethyl]benzamide (PubChem CID 87858708) has the molecular formula C21H19N5OS2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[(2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[(2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-sulfanylmethyl]benzamide
PubChem CID87858708
Molecular FormulaC21H19N5OS2
Molecular Weight421.55 g/mol
Exact Mass421.10
IUPAC NameN-(2-aminophenyl)-4-[(2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(C(S)C2=NNC(c3ccccn3)S2)cc1
InChIInChI=1S/C21H19N5OS2/c22-15-5-1-2-6-16(15)24-19(27)14-10-8-13(9-11-14)18(28)21-26-25-20(29-21)17-7-3-4-12-23-17/h1-12,18,20,25,28H,22H2,(H,24,27)
InChIKeyFWHVWUFWSFRIIQ-UHFFFAOYSA-N
XLogP4.24
TPSA92.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[(2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-sulfanylmethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[(2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-sulfanylmethyl]benzamide (CID 87858708) is N-(2-aminophenyl)-4-[(2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[(2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[(2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-sulfanylmethyl]benzamide is Nc1ccccc1NC(=O)c1ccc(C(S)C2=NNC(c3ccccn3)S2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[(2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-sulfanylmethyl]benzamide?
The InChIKey is FWHVWUFWSFRIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS2/c22-15-5-1-2-6-16(15)24-19(27)14-10-8-13(9-11-14)18(28)21-26-25-20(29-21)17-7-3-4-12-23-17/h1-12,18,20,25,28H,22H2,(H,24,27).
What are the key properties of N-(2-aminophenyl)-4-[(2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-sulfanylmethyl]benzamide?
N-(2-aminophenyl)-4-[(2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-sulfanylmethyl]benzamide has a molecular weight of 421.55 g/mol, XLogP of 4.24, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[(2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-sulfanylmethyl]benzamide is sourced from PubChem (CID 87858708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).