1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea

C34H39N9O4S — CID 89168631

About 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea (PubChem CID 89168631) has the molecular formula C34H39N9O4S and a molecular weight of 669.81 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea
• PubChem CID: 89168631
• Molecular Formula: C34H39N9O4S
• Molecular Weight: 669.81 g/mol
• Exact Mass: 669.28
• IUPAC Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea
• SMILES: COC1C=CC(CNC(=O)N(C(C)C)N2CC(=O)N3[C@@H](Cc4ccc5[nH]ncc5c4)C(=O)N(Cc4cccc5sc(N)nc45)C[C@@H]32)=CC1
• InChI: InChI=1S/C34H39N9O4S/c1-20(2)43(34(46)36-15-21-7-10-25(47-3)11-8-21)41-19-30(44)42-27(14-22-9-12-26-24(13-22)16-37-39-26)32(45)40(18-29(41)42)17-23-5-4-6-28-31(23)38-33(35)48-28/h4-10,12-13,16,20,25,27,29H,11,14-15,17-19H2,1-3H3,(H2,35,38)(H,36,46)(H,37,39)/t25?,27-,29+/m0/s1
• InChIKey: CEQRXSLVJGNEHO-OPAHQHTISA-N
• XLogP: 3.41
• TPSA: 153.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.81
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea?

The IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea (CID 89168631) is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea.

What is the SMILES notation for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea?

The canonical SMILES for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea is COC1C=CC(CNC(=O)N(C(C)C)N2CC(=O)N3[C@@H](Cc4ccc5[nH]ncc5c4)C(=O)N(Cc4cccc5sc(N)nc45)C[C@@H]32)=CC1.

What is the InChIKey of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea?

The InChIKey is CEQRXSLVJGNEHO-OPAHQHTISA-N. The full InChI is InChI=1S/C34H39N9O4S/c1-20(2)43(34(46)36-15-21-7-10-25(47-3)11-8-21)41-19-30(44)42-27(14-22-9-12-26-24(13-22)16-37-39-26)32(45)40(18-29(41)42)17-23-5-4-6-28-31(23)38-33(35)48-28/h4-10,12-13,16,20,25,27,29H,11,14-15,17-19H2,1-3H3,(H2,35,38)(H,36,46)(H,37,39)/t25?,27-,29+/m0/s1.

What are the key properties of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea?

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea has a molecular weight of 669.81 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea is sourced from PubChem (CID 89168631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).