3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C22H27ClN8O2S — CID 169110106

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 169110106) has the molecular formula C22H27ClN8O2S and a molecular weight of 503.03 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 169110106
• Molecular Formula: C22H27ClN8O2S
• Molecular Weight: 503.03 g/mol
• Exact Mass: 502.17
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: N/C(=N\CCCCc1ccc(-c2ncc(CCCO)s2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C22H27ClN8O2S/c23-17-19(25)30-18(24)16(29-17)20(33)31-22(26)27-10-2-1-4-13-6-8-14(9-7-13)21-28-12-15(34-21)5-3-11-32/h6-9,12,32H,1-5,10-11H2,(H4,24,25,30)(H3,26,27,31,33)
• InChIKey: NTIBOSQCFMHTTF-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 178.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.03
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 169110106) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(-c2ncc(CCCO)s2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is NTIBOSQCFMHTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN8O2S/c23-17-19(25)30-18(24)16(29-17)20(33)31-22(26)27-10-2-1-4-13-6-8-14(9-7-13)21-28-12-15(34-21)5-3-11-32/h6-9,12,32H,1-5,10-11H2,(H4,24,25,30)(H3,26,27,31,33).

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 503.03 g/mol, XLogP of 2.41, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 169110106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).