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

C20H22N4OS2 — CID 1442808

IUPAC2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCC(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIInChI=1S/C20H22N4OS2/c1-12(2)18-21-14-8-4-3-7-13(14)19(24-18)26-11-17(25)23-20-22-15-9-5-6-10-16(15)27-20/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,22,23,25)
InChIKeyAPKUCKKHQWGBDN-UHFFFAOYSA-N
MW398.56 g/mol
LogP4.82
Rot. Bonds5

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

2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 1442808) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is 2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID1442808
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC Name2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCC(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIInChI=1S/C20H22N4OS2/c1-12(2)18-21-14-8-4-3-7-13(14)19(24-18)26-11-17(25)23-20-22-15-9-5-6-10-16(15)27-20/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,22,23,25)
InChIKeyAPKUCKKHQWGBDN-UHFFFAOYSA-N
XLogP4.82
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 1442808) is 2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is CC(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1.
What is the InChIKey of 2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is APKUCKKHQWGBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-12(2)18-21-14-8-4-3-7-13(14)19(24-18)26-11-17(25)23-20-22-15-9-5-6-10-16(15)27-20/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,22,23,25).
What are the key properties of 2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-(2-propan-2-ylquinazolin-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 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 1442808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).