N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide

C25H30N2O2S2 — CID 43989852

About N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide

N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide (PubChem CID 43989852) has the molecular formula C25H30N2O2S2 and a molecular weight of 454.66 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide.

Molecular Properties

• Compound Name: N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
• PubChem CID: 43989852
• Molecular Formula: C25H30N2O2S2
• Molecular Weight: 454.66 g/mol
• Exact Mass: 454.17
• IUPAC Name: N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
• SMILES: CC(C)Sc1ccc(C(=O)N(CC2CCCO2)c2nc3c(C(C)C)cccc3s2)cc1
• InChI: InChI=1S/C25H30N2O2S2/c1-16(2)21-8-5-9-22-23(21)26-25(31-22)27(15-19-7-6-14-29-19)24(28)18-10-12-20(13-11-18)30-17(3)4/h5,8-13,16-17,19H,6-7,14-15H2,1-4H3
• InChIKey: DRZNYZPCZHMWOU-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 42.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.66
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide?

The IUPAC name of N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide (CID 43989852) is N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide.

What is the SMILES notation for N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide?

The canonical SMILES for N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide is CC(C)Sc1ccc(C(=O)N(CC2CCCO2)c2nc3c(C(C)C)cccc3s2)cc1.

What is the InChIKey of N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide?

The InChIKey is DRZNYZPCZHMWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S2/c1-16(2)21-8-5-9-22-23(21)26-25(31-22)27(15-19-7-6-14-29-19)24(28)18-10-12-20(13-11-18)30-17(3)4/h5,8-13,16-17,19H,6-7,14-15H2,1-4H3.

What are the key properties of N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide?

N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide has a molecular weight of 454.66 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 43989852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).