N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide

C20H25N5OS3 — CID 40791826

About N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 40791826) has the molecular formula C20H25N5OS3 and a molecular weight of 447.66 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
• PubChem CID: 40791826
• Molecular Formula: C20H25N5OS3
• Molecular Weight: 447.66 g/mol
• Exact Mass: 447.12
• IUPAC Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
• SMILES: C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(NC2CCCCC2)s1
• InChI: InChI=1S/C20H25N5OS3/c1-13(18-22-15-10-6-7-11-16(15)28-18)25(2)17(26)12-27-20-24-23-19(29-20)21-14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H,21,23)/t13-/m1/s1
• InChIKey: HGIZDRIWPBALGP-CYBMUJFWSA-N
• XLogP: 5.20
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.66
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide (CID 40791826) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide.

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

The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide is C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(NC2CCCCC2)s1.

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

The InChIKey is HGIZDRIWPBALGP-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H25N5OS3/c1-13(18-22-15-10-6-7-11-16(15)28-18)25(2)17(26)12-27-20-24-23-19(29-20)21-14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H,21,23)/t13-/m1/s1.

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

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 447.66 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 40791826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).