3,5-diamino-6-chloro-N-[8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C19H24ClN9O2S — CID 58447448

About 3,5-diamino-6-chloro-N-[8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447448) has the molecular formula C19H24ClN9O2S and a molecular weight of 477.98 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• PubChem CID: 58447448
• Molecular Formula: C19H24ClN9O2S
• Molecular Weight: 477.98 g/mol
• Exact Mass: 477.15
• IUPAC Name: 3,5-diamino-6-chloro-N-[8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• SMILES: Cc1ncsc1CCC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2
• InChI: InChI=1S/C19H24ClN9O2S/c1-10-11(32-9-24-10)2-3-12(30)29-6-4-19(5-7-29)8-23-18(28-19)27-17(31)13-15(21)26-16(22)14(20)25-13/h9H,2-8H2,1H3,(H4,21,22,26)(H2,23,27,28,31)
• InChIKey: JXMJJHUESSWDTJ-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 164.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.98
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 58447448) is 3,5-diamino-6-chloro-N-[8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Cc1ncsc1CCC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2.

What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The InChIKey is JXMJJHUESSWDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN9O2S/c1-10-11(32-9-24-10)2-3-12(30)29-6-4-19(5-7-29)8-23-18(28-19)27-17(31)13-15(21)26-16(22)14(20)25-13/h9H,2-8H2,1H3,(H4,21,22,26)(H2,23,27,28,31).

What are the key properties of 3,5-diamino-6-chloro-N-[8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 477.98 g/mol, XLogP of 0.74, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).