4-butyl-3-[[4-[(1H-pyrrol-3-ylmethylamino)methyl]-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

C22H25N7S2 — CID 164524842

About 4-butyl-3-[[4-[(1H-pyrrol-3-ylmethylamino)methyl]-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

4-butyl-3-[[4-[(1H-pyrrol-3-ylmethylamino)methyl]-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (PubChem CID 164524842) has the molecular formula C22H25N7S2 and a molecular weight of 451.63 g/mol. Its IUPAC name is 4-butyl-3-[[4-[(1H-pyrrol-3-ylmethylamino)methyl]-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.

Molecular Properties

• Compound Name: 4-butyl-3-[[4-[(1H-pyrrol-3-ylmethylamino)methyl]-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
• PubChem CID: 164524842
• Molecular Formula: C22H25N7S2
• Molecular Weight: 451.63 g/mol
• Exact Mass: 451.16
• IUPAC Name: 4-butyl-3-[[4-[(1H-pyrrol-3-ylmethylamino)methyl]-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
• SMILES: CCCCc1nc2c(N)nc3ccsc3c2n1Cc1nc(CNCc2cc[nH]c2)cs1
• InChI: InChI=1S/C22H25N7S2/c1-2-3-4-17-28-19-20(21-16(6-8-30-21)27-22(19)23)29(17)12-18-26-15(13-31-18)11-25-10-14-5-7-24-9-14/h5-9,13,24-25H,2-4,10-12H2,1H3,(H2,23,27)
• InChIKey: DSTXEBFMPIOMBC-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 97.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.63
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[[4-[(1H-pyrrol-3-ylmethylamino)methyl]-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?

The IUPAC name of 4-butyl-3-[[4-[(1H-pyrrol-3-ylmethylamino)methyl]-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (CID 164524842) is 4-butyl-3-[[4-[(1H-pyrrol-3-ylmethylamino)methyl]-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.

What is the SMILES notation for 4-butyl-3-[[4-[(1H-pyrrol-3-ylmethylamino)methyl]-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?

The canonical SMILES for 4-butyl-3-[[4-[(1H-pyrrol-3-ylmethylamino)methyl]-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is CCCCc1nc2c(N)nc3ccsc3c2n1Cc1nc(CNCc2cc[nH]c2)cs1.

What is the InChIKey of 4-butyl-3-[[4-[(1H-pyrrol-3-ylmethylamino)methyl]-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?

The InChIKey is DSTXEBFMPIOMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7S2/c1-2-3-4-17-28-19-20(21-16(6-8-30-21)27-22(19)23)29(17)12-18-26-15(13-31-18)11-25-10-14-5-7-24-9-14/h5-9,13,24-25H,2-4,10-12H2,1H3,(H2,23,27).

What are the key properties of 4-butyl-3-[[4-[(1H-pyrrol-3-ylmethylamino)methyl]-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?

4-butyl-3-[[4-[(1H-pyrrol-3-ylmethylamino)methyl]-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine has a molecular weight of 451.63 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-3-[[4-[(1H-pyrrol-3-ylmethylamino)methyl]-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is sourced from PubChem (CID 164524842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).