N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

C21H22N4OS2 — CID 18270421

About N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 18270421) has the molecular formula C21H22N4OS2 and a molecular weight of 410.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 18270421
• Molecular Formula: C21H22N4OS2
• Molecular Weight: 410.57 g/mol
• Exact Mass: 410.12
• IUPAC Name: N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1nc(C(C)(C)C)nc2sc(C(=O)NCc3nc4ccccc4s3)c(C)c12
• InChI: InChI=1S/C21H22N4OS2/c1-11-16-12(2)23-20(21(3,4)5)25-19(16)28-17(11)18(26)22-10-15-24-13-8-6-7-9-14(13)27-15/h6-9H,10H2,1-5H3,(H,22,26)
• InChIKey: JZYPFEDAFGBIEJ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.57
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 18270421) is N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(C(C)(C)C)nc2sc(C(=O)NCc3nc4ccccc4s3)c(C)c12.

What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is JZYPFEDAFGBIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS2/c1-11-16-12(2)23-20(21(3,4)5)25-19(16)28-17(11)18(26)22-10-15-24-13-8-6-7-9-14(13)27-15/h6-9H,10H2,1-5H3,(H,22,26).

What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?

N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 410.57 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 18270421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).