1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-prop-2-ynylurea

C34H38N8O3S — CID 89168489

About 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-prop-2-ynylurea

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-prop-2-ynylurea (PubChem CID 89168489) has the molecular formula C34H38N8O3S and a molecular weight of 638.80 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-prop-2-ynylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-prop-2-ynylurea
• PubChem CID: 89168489
• Molecular Formula: C34H38N8O3S
• Molecular Weight: 638.80 g/mol
• Exact Mass: 638.28
• IUPAC Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-prop-2-ynylurea
• SMILES: C#CCN(C(=O)NCC1=CCCC=C1)N1CC(=O)N2[C@@H](Cc3ccc(N(C)C)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
• InChI: InChI=1S/C34H38N8O3S/c1-4-17-40(34(45)36-19-24-9-6-5-7-10-24)41-22-30(43)42-27(18-23-13-15-26(16-14-23)38(2)3)32(44)39(21-29(41)42)20-25-11-8-12-28-31(25)37-33(35)46-28/h1,6,8-16,27,29H,5,7,17-22H2,2-3H3,(H2,35,37)(H,36,45)/t27-,29+/m0/s1
• InChIKey: JOEJWJMBBGIKKX-LMSSTIIKSA-N
• XLogP: 3.20
• TPSA: 118.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.80
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-prop-2-ynylurea?

The IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-prop-2-ynylurea (CID 89168489) is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-prop-2-ynylurea.

What is the SMILES notation for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-prop-2-ynylurea?

The canonical SMILES for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-prop-2-ynylurea is C#CCN(C(=O)NCC1=CCCC=C1)N1CC(=O)N2[C@@H](Cc3ccc(N(C)C)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21.

What is the InChIKey of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-prop-2-ynylurea?

The InChIKey is JOEJWJMBBGIKKX-LMSSTIIKSA-N. The full InChI is InChI=1S/C34H38N8O3S/c1-4-17-40(34(45)36-19-24-9-6-5-7-10-24)41-22-30(43)42-27(18-23-13-15-26(16-14-23)38(2)3)32(44)39(21-29(41)42)20-25-11-8-12-28-31(25)37-33(35)46-28/h1,6,8-16,27,29H,5,7,17-22H2,2-3H3,(H2,35,37)(H,36,45)/t27-,29+/m0/s1.

What are the key properties of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-prop-2-ynylurea?

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-prop-2-ynylurea has a molecular weight of 638.80 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-prop-2-ynylurea is sourced from PubChem (CID 89168489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).