N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H28N4O2S2 — CID 41104281

About N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 41104281) has the molecular formula C25H28N4O2S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• PubChem CID: 41104281
• Molecular Formula: C25H28N4O2S2
• Molecular Weight: 480.66 g/mol
• Exact Mass: 480.17
• IUPAC Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• SMILES: CC(C)CCn1c(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)nc2ccccc2c1=O
• InChI: InChI=1S/C25H28N4O2S2/c1-16(2)13-14-29-24(31)18-9-5-6-10-19(18)27-25(29)32-15-22(30)28(4)17(3)23-26-20-11-7-8-12-21(20)33-23/h5-12,16-17H,13-15H2,1-4H3/t17-/m1/s1
• InChIKey: FHJUDBMUIQWAOE-QGZVFWFLSA-N
• XLogP: 5.36
• TPSA: 68.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.66
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 41104281) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CC(C)CCn1c(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)nc2ccccc2c1=O.

What is the InChIKey of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The InChIKey is FHJUDBMUIQWAOE-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28N4O2S2/c1-16(2)13-14-29-24(31)18-9-5-6-10-19(18)27-25(29)32-15-22(30)28(4)17(3)23-26-20-11-7-8-12-21(20)33-23/h5-12,16-17H,13-15H2,1-4H3/t17-/m1/s1.

What are the key properties of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 480.66 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 41104281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).