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

C21H24N4OS2 — CID 1442430

IUPAC2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCC(C)(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIInChI=1S/C21H24N4OS2/c1-21(2,3)19-22-14-9-5-4-8-13(14)18(25-19)27-12-17(26)24-20-23-15-10-6-7-11-16(15)28-20/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,23,24,26)
InChIKeyOLWIOBBJLBPIJD-UHFFFAOYSA-N
MW412.58 g/mol
LogP4.99
Rot. Bonds4

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

2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 1442430) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID1442430
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC Name2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCC(C)(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIInChI=1S/C21H24N4OS2/c1-21(2,3)19-22-14-9-5-4-8-13(14)18(25-19)27-12-17(26)24-20-23-15-10-6-7-11-16(15)28-20/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,23,24,26)
InChIKeyOLWIOBBJLBPIJD-UHFFFAOYSA-N
XLogP4.99
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 1442430) is 2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is CC(C)(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1.
What is the InChIKey of 2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is OLWIOBBJLBPIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-21(2,3)19-22-14-9-5-4-8-13(14)18(25-19)27-12-17(26)24-20-23-15-10-6-7-11-16(15)28-20/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,23,24,26).
What are the key properties of 2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 412.58 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 1442430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).