2-(2-propylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C20H22N4OS2 — CID 1442634

IUPAC2-(2-propylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCCCc1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIInChI=1S/C20H22N4OS2/c1-2-7-17-21-14-9-4-3-8-13(14)19(23-17)26-12-18(25)24-20-22-15-10-5-6-11-16(15)27-20/h3-4,8-9H,2,5-7,10-12H2,1H3,(H,22,24,25)
InChIKeyWKKOBEPTXJLDBD-UHFFFAOYSA-N
MW398.56 g/mol
LogP4.65
Rot. Bonds6

About 2-(2-propylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-(2-propylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 1442634) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is 2-(2-propylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-propylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID1442634
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC Name2-(2-propylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCCCc1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIInChI=1S/C20H22N4OS2/c1-2-7-17-21-14-9-4-3-8-13(14)19(23-17)26-12-18(25)24-20-22-15-10-5-6-11-16(15)27-20/h3-4,8-9H,2,5-7,10-12H2,1H3,(H,22,24,25)
InChIKeyWKKOBEPTXJLDBD-UHFFFAOYSA-N
XLogP4.65
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(2-propylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 1442634) is 2-(2-propylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(2-propylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(2-propylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is CCCc1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1.
What is the InChIKey of 2-(2-propylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is WKKOBEPTXJLDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-2-7-17-21-14-9-4-3-8-13(14)19(23-17)26-12-18(25)24-20-22-15-10-5-6-11-16(15)27-20/h3-4,8-9H,2,5-7,10-12H2,1H3,(H,22,24,25).
What are the key properties of 2-(2-propylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-(2-propylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 398.56 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 1442634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).