1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propan-2-ylurea

C31H34N8O4S — CID 89305593

IUPAC1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propan-2-ylurea
SMILESCC(C)N(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(O)cn3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C31H34N8O4S/c1-19(2)39(31(43)34-14-20-7-4-3-5-8-20)37-18-27(41)38-24(13-22-11-12-23(40)15-33-22)29(42)36(17-26(37)38)16-21-9-6-10-25-28(21)35-30(32)44-25/h3-12,15,19,24,26,40H,13-14,16-18H2,1-2H3,(H2,32,35)(H,34,43)/t24-,26+/m0/s1
InChIKeyYHZVADVAZQGDEZ-AZGAKELHSA-N
MW614.73 g/mol
LogP2.94
Rot. Bonds8

About 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propan-2-ylurea

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propan-2-ylurea (PubChem CID 89305593) has the molecular formula C31H34N8O4S and a molecular weight of 614.73 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propan-2-ylurea
PubChem CID89305593
Molecular FormulaC31H34N8O4S
Molecular Weight614.73 g/mol
Exact Mass614.24
IUPAC Name1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propan-2-ylurea
SMILESCC(C)N(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(O)cn3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C31H34N8O4S/c1-19(2)39(31(43)34-14-20-7-4-3-5-8-20)37-18-27(41)38-24(13-22-11-12-23(40)15-33-22)29(42)36(17-26(37)38)16-21-9-6-10-25-28(21)35-30(32)44-25/h3-12,15,19,24,26,40H,13-14,16-18H2,1-2H3,(H2,32,35)(H,34,43)/t24-,26+/m0/s1
InChIKeyYHZVADVAZQGDEZ-AZGAKELHSA-N
XLogP2.94
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.73
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propan-2-ylurea with MolForge

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Related Compounds

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea
CID 89305451
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 89305551
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea
CID 89302288
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea
CID 89353754
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea
CID 89168765
N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-fluorophenyl)methylcarbamoyl-propan-2-ylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide
CID 89302194
[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-propan-2-ylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate
CID 89301914
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propan-2-ylurea
CID 89168913
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propan-2-ylurea
CID 89353603
methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[benzylcarbamoyl(methyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate
CID 89301235
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea
CID 89305517
N-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-2-(methylamino)-N-propan-2-ylacetamide
CID 163802509

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propan-2-ylurea?
The IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propan-2-ylurea (CID 89305593) is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propan-2-ylurea.
What is the SMILES notation for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propan-2-ylurea?
The canonical SMILES for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propan-2-ylurea is CC(C)N(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(O)cn3)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-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propan-2-ylurea?
The InChIKey is YHZVADVAZQGDEZ-AZGAKELHSA-N. The full InChI is InChI=1S/C31H34N8O4S/c1-19(2)39(31(43)34-14-20-7-4-3-5-8-20)37-18-27(41)38-24(13-22-11-12-23(40)15-33-22)29(42)36(17-26(37)38)16-21-9-6-10-25-28(21)35-30(32)44-25/h3-12,15,19,24,26,40H,13-14,16-18H2,1-2H3,(H2,32,35)(H,34,43)/t24-,26+/m0/s1.
What are the key properties of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propan-2-ylurea?
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propan-2-ylurea has a molecular weight of 614.73 g/mol, XLogP of 2.94, 8 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-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propan-2-ylurea is sourced from PubChem (CID 89305593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).