N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-methylacetamide

C21H22N6O2S2 — CID 40987912

About N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-methylacetamide

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-methylacetamide (PubChem CID 40987912) has the molecular formula C21H22N6O2S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-methylacetamide
• PubChem CID: 40987912
• Molecular Formula: C21H22N6O2S2
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.12
• IUPAC Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-methylacetamide
• SMILES: COc1ccc(Cn2nnnc2SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C21H22N6O2S2/c1-14(20-22-17-6-4-5-7-18(17)31-20)26(2)19(28)13-30-21-23-24-25-27(21)12-15-8-10-16(29-3)11-9-15/h4-11,14H,12-13H2,1-3H3/t14-/m1/s1
• InChIKey: FOZNBRYBPMKKIF-CQSZACIVSA-N
• XLogP: 3.65
• TPSA: 86.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-methylacetamide?

The IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-methylacetamide (CID 40987912) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-methylacetamide.

What is the SMILES notation for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-methylacetamide?

The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-methylacetamide is COc1ccc(Cn2nnnc2SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1.

What is the InChIKey of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-methylacetamide?

The InChIKey is FOZNBRYBPMKKIF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N6O2S2/c1-14(20-22-17-6-4-5-7-18(17)31-20)26(2)19(28)13-30-21-23-24-25-27(21)12-15-8-10-16(29-3)11-9-15/h4-11,14H,12-13H2,1-3H3/t14-/m1/s1.

What are the key properties of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-methylacetamide?

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-methylacetamide has a molecular weight of 454.58 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 40987912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).