N-(4-tert-butyl-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide

C19H28N2OS3 — CID 3270749

About N-(4-tert-butyl-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide

N-(4-tert-butyl-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (PubChem CID 3270749) has the molecular formula C19H28N2OS3 and a molecular weight of 396.65 g/mol. Its IUPAC name is N-(4-tert-butyl-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butyl-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
• PubChem CID: 3270749
• Molecular Formula: C19H28N2OS3
• Molecular Weight: 396.65 g/mol
• Exact Mass: 396.14
• IUPAC Name: N-(4-tert-butyl-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
• SMILES: CC(C)(C)c1csc(NC(=O)C2CC3CCCC(C2)C32SCCS2)n1
• InChI: InChI=1S/C19H28N2OS3/c1-18(2,3)15-11-23-17(20-15)21-16(22)12-9-13-5-4-6-14(10-12)19(13)24-7-8-25-19/h11-14H,4-10H2,1-3H3,(H,20,21,22)
• InChIKey: TVTAKIJCLVFJMA-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.65
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?

The IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (CID 3270749) is N-(4-tert-butyl-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.

What is the SMILES notation for N-(4-tert-butyl-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?

The canonical SMILES for N-(4-tert-butyl-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is CC(C)(C)c1csc(NC(=O)C2CC3CCCC(C2)C32SCCS2)n1.

What is the InChIKey of N-(4-tert-butyl-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?

The InChIKey is TVTAKIJCLVFJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2OS3/c1-18(2,3)15-11-23-17(20-15)21-16(22)12-9-13-5-4-6-14(10-12)19(13)24-7-8-25-19/h11-14H,4-10H2,1-3H3,(H,20,21,22).

What are the key properties of N-(4-tert-butyl-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?

N-(4-tert-butyl-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide has a molecular weight of 396.65 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butyl-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is sourced from PubChem (CID 3270749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).