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

C19H29N7OS — CID 58712671

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

N-[5-(diethylamino)pentan-2-yl]-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide (PubChem CID 58712671) has the molecular formula C19H29N7OS and a molecular weight of 403.56 g/mol. Its IUPAC name is N-[5-(diethylamino)pentan-2-yl]-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-(diethylamino)pentan-2-yl]-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
• PubChem CID: 58712671
• Molecular Formula: C19H29N7OS
• Molecular Weight: 403.56 g/mol
• Exact Mass: 403.22
• IUPAC Name: N-[5-(diethylamino)pentan-2-yl]-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
• SMILES: CCN(CC)CCCC(C)NC(=O)c1nc2c(nc(NC)c3ncn(C)c32)s1
• InChI: InChI=1S/C19H29N7OS/c1-6-26(7-2)10-8-9-12(3)22-17(27)19-23-14-15-13(21-11-25(15)5)16(20-4)24-18(14)28-19/h11-12H,6-10H2,1-5H3,(H,20,24)(H,22,27)
• InChIKey: CXFTVXJGKMNNAF-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.56
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-(diethylamino)pentan-2-yl]-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide (CID 58712671) is N-[5-(diethylamino)pentan-2-yl]-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide.

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

The canonical SMILES for N-[5-(diethylamino)pentan-2-yl]-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide is CCN(CC)CCCC(C)NC(=O)c1nc2c(nc(NC)c3ncn(C)c32)s1.

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

The InChIKey is CXFTVXJGKMNNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7OS/c1-6-26(7-2)10-8-9-12(3)22-17(27)19-23-14-15-13(21-11-25(15)5)16(20-4)24-18(14)28-19/h11-12H,6-10H2,1-5H3,(H,20,24)(H,22,27).

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

N-[5-(diethylamino)pentan-2-yl]-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide has a molecular weight of 403.56 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(diethylamino)pentan-2-yl]-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide is sourced from PubChem (CID 58712671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).