3,5-diamino-6-chloro-N-[8-[4-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C29H32ClN9O3S — CID 130461374

About 3,5-diamino-6-chloro-N-[8-[4-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[4-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 130461374) has the molecular formula C29H32ClN9O3S and a molecular weight of 622.16 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[4-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanyl-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-[4-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• PubChem CID: 130461374
• Molecular Formula: C29H32ClN9O3S
• Molecular Weight: 622.16 g/mol
• Exact Mass: 621.20
• IUPAC Name: 3,5-diamino-6-chloro-N-[8-[4-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• SMILES: Cc1oc(C2=CCCC=C2)nc1COc1ccc(SN2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1
• InChI: InChI=1S/C29H32ClN9O3S/c1-17-21(34-27(42-17)18-5-3-2-4-6-18)15-41-19-7-9-20(10-8-19)43-39-13-11-29(12-14-39)16-33-28(38-29)37-26(40)22-24(31)36-25(32)23(30)35-22/h3,5-10H,2,4,11-16H2,1H3,(H4,31,32,36)(H2,33,37,38,40)
• InChIKey: QSTLBUKFPOMAMV-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 169.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.16
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[4-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanyl-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-[4-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 130461374) is 3,5-diamino-6-chloro-N-[8-[4-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanyl-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-[4-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanyl-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-[4-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Cc1oc(C2=CCCC=C2)nc1COc1ccc(SN2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1.

What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[4-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The InChIKey is QSTLBUKFPOMAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN9O3S/c1-17-21(34-27(42-17)18-5-3-2-4-6-18)15-41-19-7-9-20(10-8-19)43-39-13-11-29(12-14-39)16-33-28(38-29)37-26(40)22-24(31)36-25(32)23(30)35-22/h3,5-10H,2,4,11-16H2,1H3,(H4,31,32,36)(H2,33,37,38,40).

What are the key properties of 3,5-diamino-6-chloro-N-[8-[4-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[8-[4-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 622.16 g/mol, XLogP of 4.13, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[8-[4-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 130461374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).