N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H19N7OS2 — CID 651558

IUPACN-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1ccccn1
InChIInChI=1S/C20H19N7OS2/c1-2-12-27-17(15-10-6-7-11-21-15)23-26-20(27)29-13-16(28)22-19-25-24-18(30-19)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,22,25,28)
InChIKeyAEINRCKWDKCKJY-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.00
Rot. Bonds8

About N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 651558) has the molecular formula C20H19N7OS2 and a molecular weight of 437.55 g/mol. Its IUPAC name is N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID651558
Molecular FormulaC20H19N7OS2
Molecular Weight437.55 g/mol
Exact Mass437.11
IUPAC NameN-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1ccccn1
InChIInChI=1S/C20H19N7OS2/c1-2-12-27-17(15-10-6-7-11-21-15)23-26-20(27)29-13-16(28)22-19-25-24-18(30-19)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,22,25,28)
InChIKeyAEINRCKWDKCKJY-UHFFFAOYSA-N
XLogP4.00
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 651558) is N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1ccccn1.
What is the InChIKey of N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is AEINRCKWDKCKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7OS2/c1-2-12-27-17(15-10-6-7-11-21-15)23-26-20(27)29-13-16(28)22-19-25-24-18(30-19)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,22,25,28).
What are the key properties of N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 437.55 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 651558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).