1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea

C29H28N6O3S — CID 70993265

IUPAC1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
SMILESCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3cccc4scnc34)C[C@@H]21
InChIInChI=1S/C29H28N6O3S/c1-32(29(38)30-15-20-9-4-2-5-10-20)34-18-25(36)35-24(34)17-33(28(37)27(35)21-11-6-3-7-12-21)16-22-13-8-14-23-26(22)31-19-39-23/h2-14,19,24,27H,15-18H2,1H3,(H,30,38)/t24-,27+/m1/s1
InChIKeyXPOBYJOWVLGVNP-SQHAQQRYSA-N
MW540.65 g/mol
LogP3.61
Rot. Bonds6

About 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea

1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea (PubChem CID 70993265) has the molecular formula C29H28N6O3S and a molecular weight of 540.65 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea.

Molecular Properties

Compound Name1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
PubChem CID70993265
Molecular FormulaC29H28N6O3S
Molecular Weight540.65 g/mol
Exact Mass540.19
IUPAC Name1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
SMILESCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3cccc4scnc34)C[C@@H]21
InChIInChI=1S/C29H28N6O3S/c1-32(29(38)30-15-20-9-4-2-5-10-20)34-18-25(36)35-24(34)17-33(28(37)27(35)21-11-6-3-7-12-21)16-22-13-8-14-23-26(22)31-19-39-23/h2-14,19,24,27H,15-18H2,1H3,(H,30,38)/t24-,27+/m1/s1
InChIKeyXPOBYJOWVLGVNP-SQHAQQRYSA-N
XLogP3.61
TPSA89.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?
The IUPAC name of 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea (CID 70993265) is 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea.
What is the SMILES notation for 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?
The canonical SMILES for 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea is CN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3cccc4scnc34)C[C@@H]21.
What is the InChIKey of 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?
The InChIKey is XPOBYJOWVLGVNP-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H28N6O3S/c1-32(29(38)30-15-20-9-4-2-5-10-20)34-18-25(36)35-24(34)17-33(28(37)27(35)21-11-6-3-7-12-21)16-22-13-8-14-23-26(22)31-19-39-23/h2-14,19,24,27H,15-18H2,1H3,(H,30,38)/t24-,27+/m1/s1.
What are the key properties of 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?
1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea has a molecular weight of 540.65 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea is sourced from PubChem (CID 70993265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).