N-(3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-(4-hydroxyphenyl)-2-[5-(3-methylbutyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]acetamide

C23H32N4O3S3 — CID 102059435

About N-(3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-(4-hydroxyphenyl)-2-[5-(3-methylbutyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]acetamide

N-(3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-(4-hydroxyphenyl)-2-[5-(3-methylbutyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]acetamide (PubChem CID 102059435) has the molecular formula C23H32N4O3S3 and a molecular weight of 508.74 g/mol. Its IUPAC name is N-(3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-(4-hydroxyphenyl)-2-[5-(3-methylbutyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-(4-hydroxyphenyl)-2-[5-(3-methylbutyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]acetamide
• PubChem CID: 102059435
• Molecular Formula: C23H32N4O3S3
• Molecular Weight: 508.74 g/mol
• Exact Mass: 508.16
• IUPAC Name: N-(3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-(4-hydroxyphenyl)-2-[5-(3-methylbutyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]acetamide
• SMILES: CC(C)CCN1CN(C(C(=O)NC2C(=O)N3CC(C)(C)SC23)c2ccc(O)cc2)CSC1=S
• InChI: InChI=1S/C23H32N4O3S3/c1-14(2)9-10-25-12-26(13-32-22(25)31)18(15-5-7-16(28)8-6-15)19(29)24-17-20(30)27-11-23(3,4)33-21(17)27/h5-8,14,17-18,21,28H,9-13H2,1-4H3,(H,24,29)
• InChIKey: NMWVTUUCNYOFPD-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.74
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-(4-hydroxyphenyl)-2-[5-(3-methylbutyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]acetamide?

The IUPAC name of N-(3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-(4-hydroxyphenyl)-2-[5-(3-methylbutyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]acetamide (CID 102059435) is N-(3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-(4-hydroxyphenyl)-2-[5-(3-methylbutyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]acetamide.

What is the SMILES notation for N-(3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-(4-hydroxyphenyl)-2-[5-(3-methylbutyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]acetamide?

The canonical SMILES for N-(3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-(4-hydroxyphenyl)-2-[5-(3-methylbutyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]acetamide is CC(C)CCN1CN(C(C(=O)NC2C(=O)N3CC(C)(C)SC23)c2ccc(O)cc2)CSC1=S.

What is the InChIKey of N-(3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-(4-hydroxyphenyl)-2-[5-(3-methylbutyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]acetamide?

The InChIKey is NMWVTUUCNYOFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S3/c1-14(2)9-10-25-12-26(13-32-22(25)31)18(15-5-7-16(28)8-6-15)19(29)24-17-20(30)27-11-23(3,4)33-21(17)27/h5-8,14,17-18,21,28H,9-13H2,1-4H3,(H,24,29).

What are the key properties of N-(3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-(4-hydroxyphenyl)-2-[5-(3-methylbutyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]acetamide?

N-(3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-(4-hydroxyphenyl)-2-[5-(3-methylbutyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]acetamide has a molecular weight of 508.74 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-(4-hydroxyphenyl)-2-[5-(3-methylbutyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]acetamide is sourced from PubChem (CID 102059435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).