1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1-benzofuran-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

C35H39N7O5S — CID 89168716

IUPAC1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1-benzofuran-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
SMILESCOC1C=CC(CNC(=O)N(C(C)C)N2CC(=O)N3[C@@H](Cc4ccc5occc5c4)C(=O)N(Cc4cccc5sc(N)nc45)C[C@@H]32)=CC1
InChIInChI=1S/C35H39N7O5S/c1-21(2)42(35(45)37-17-22-7-10-26(46-3)11-8-22)40-20-31(43)41-27(16-23-9-12-28-24(15-23)13-14-47-28)33(44)39(19-30(40)41)18-25-5-4-6-29-32(25)38-34(36)48-29/h4-10,12-15,21,26-27,30H,11,16-20H2,1-3H3,(H2,36,38)(H,37,45)/t26?,27-,30+/m0/s1
InChIKeyVMGMAZMFBRIUKR-FFMXYZOHSA-N
MW669.81 g/mol
LogP4.28
Rot. Bonds9

About 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1-benzofuran-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-(1-benzofuran-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 89168716) has the molecular formula C35H39N7O5S 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-(1-benzofuran-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 Name1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1-benzofuran-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 CID89168716
Molecular FormulaC35H39N7O5S
Molecular Weight669.81 g/mol
Exact Mass669.27
IUPAC Name1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1-benzofuran-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
SMILESCOC1C=CC(CNC(=O)N(C(C)C)N2CC(=O)N3[C@@H](Cc4ccc5occc5c4)C(=O)N(Cc4cccc5sc(N)nc45)C[C@@H]32)=CC1
InChIInChI=1S/C35H39N7O5S/c1-21(2)42(35(45)37-17-22-7-10-26(46-3)11-8-22)40-20-31(43)41-27(16-23-9-12-28-24(15-23)13-14-47-28)33(44)39(19-30(40)41)18-25-5-4-6-29-32(25)38-34(36)48-29/h4-10,12-15,21,26-27,30H,11,16-20H2,1-3H3,(H2,36,38)(H,37,45)/t26?,27-,30+/m0/s1
InChIKeyVMGMAZMFBRIUKR-FFMXYZOHSA-N
XLogP4.28
TPSA137.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.81
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1-benzofuran-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1-benzofuran-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-(1-benzofuran-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 89168716) is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1-benzofuran-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-(1-benzofuran-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-(1-benzofuran-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](Cc4ccc5occc5c4)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-(1-benzofuran-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 VMGMAZMFBRIUKR-FFMXYZOHSA-N. The full InChI is InChI=1S/C35H39N7O5S/c1-21(2)42(35(45)37-17-22-7-10-26(46-3)11-8-22)40-20-31(43)41-27(16-23-9-12-28-24(15-23)13-14-47-28)33(44)39(19-30(40)41)18-25-5-4-6-29-32(25)38-34(36)48-29/h4-10,12-15,21,26-27,30H,11,16-20H2,1-3H3,(H2,36,38)(H,37,45)/t26?,27-,30+/m0/s1.
What are the key properties of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1-benzofuran-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-(1-benzofuran-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 4.28, 9 rotatable bonds, 2 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-(1-benzofuran-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 89168716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).