N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]thiadiazole-4-carboxamide

C19H16N8OS2 — CID 25263296

About N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]thiadiazole-4-carboxamide

N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]thiadiazole-4-carboxamide (PubChem CID 25263296) has the molecular formula C19H16N8OS2 and a molecular weight of 436.53 g/mol. Its IUPAC name is N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]thiadiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]thiadiazole-4-carboxamide
• PubChem CID: 25263296
• Molecular Formula: C19H16N8OS2
• Molecular Weight: 436.53 g/mol
• Exact Mass: 436.09
• IUPAC Name: N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]thiadiazole-4-carboxamide
• SMILES: CNc1nc2sc(-c3cccc(CNC(=O)c4csnn4)c3)nc2c2c1ncn2C
• InChI: InChI=1S/C19H16N8OS2/c1-20-16-13-15(27(2)9-22-13)14-19(24-16)30-18(23-14)11-5-3-4-10(6-11)7-21-17(28)12-8-29-26-25-12/h3-6,8-9H,7H2,1-2H3,(H,20,24)(H,21,28)
• InChIKey: IXXYZROLDGZZKB-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 110.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.53
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]thiadiazole-4-carboxamide?

The IUPAC name of N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]thiadiazole-4-carboxamide (CID 25263296) is N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]thiadiazole-4-carboxamide.

What is the SMILES notation for N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]thiadiazole-4-carboxamide?

The canonical SMILES for N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]thiadiazole-4-carboxamide is CNc1nc2sc(-c3cccc(CNC(=O)c4csnn4)c3)nc2c2c1ncn2C.

What is the InChIKey of N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]thiadiazole-4-carboxamide?

The InChIKey is IXXYZROLDGZZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8OS2/c1-20-16-13-15(27(2)9-22-13)14-19(24-16)30-18(23-14)11-5-3-4-10(6-11)7-21-17(28)12-8-29-26-25-12/h3-6,8-9H,7H2,1-2H3,(H,20,24)(H,21,28).

What are the key properties of N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]thiadiazole-4-carboxamide?

N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]thiadiazole-4-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 25263296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).