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-butyl-1-prop-2-enylurea

C31H35N7O4S — CID 89168623

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-butyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)NCCCC)N1CC(=O)N2[C@@H](Cc3ccc4occc4c3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C31H35N7O4S/c1-3-5-12-33-31(41)36(13-4-2)37-19-27(39)38-23(16-20-9-10-24-21(15-20)11-14-42-24)29(40)35(18-26(37)38)17-22-7-6-8-25-28(22)34-30(32)43-25/h4,6-11,14-15,23,26H,2-3,5,12-13,16-19H2,1H3,(H2,32,34)(H,33,41)/t23-,26+/m0/s1
InChIKeyAMDCZRITCQFWAK-JYFHCDHNSA-N
MW601.73 g/mol
LogP3.96
Rot. Bonds10

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-butyl-1-prop-2-enylurea

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-butyl-1-prop-2-enylurea (PubChem CID 89168623) has the molecular formula C31H35N7O4S and a molecular weight of 601.73 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-butyl-1-prop-2-enylurea.

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-butyl-1-prop-2-enylurea
PubChem CID89168623
Molecular FormulaC31H35N7O4S
Molecular Weight601.73 g/mol
Exact Mass601.25
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-butyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)NCCCC)N1CC(=O)N2[C@@H](Cc3ccc4occc4c3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C31H35N7O4S/c1-3-5-12-33-31(41)36(13-4-2)37-19-27(39)38-23(16-20-9-10-24-21(15-20)11-14-42-24)29(40)35(18-26(37)38)17-22-7-6-8-25-28(22)34-30(32)43-25/h4,6-11,14-15,23,26H,2-3,5,12-13,16-19H2,1H3,(H2,32,34)(H,33,41)/t23-,26+/m0/s1
InChIKeyAMDCZRITCQFWAK-JYFHCDHNSA-N
XLogP3.96
TPSA128.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.73
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-butyl-1-prop-2-enylurea?
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-butyl-1-prop-2-enylurea (CID 89168623) 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-butyl-1-prop-2-enylurea.
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-butyl-1-prop-2-enylurea?
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-butyl-1-prop-2-enylurea is C=CCN(C(=O)NCCCC)N1CC(=O)N2[C@@H](Cc3ccc4occc4c3)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-(1-benzofuran-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-prop-2-enylurea?
The InChIKey is AMDCZRITCQFWAK-JYFHCDHNSA-N. The full InChI is InChI=1S/C31H35N7O4S/c1-3-5-12-33-31(41)36(13-4-2)37-19-27(39)38-23(16-20-9-10-24-21(15-20)11-14-42-24)29(40)35(18-26(37)38)17-22-7-6-8-25-28(22)34-30(32)43-25/h4,6-11,14-15,23,26H,2-3,5,12-13,16-19H2,1H3,(H2,32,34)(H,33,41)/t23-,26+/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-butyl-1-prop-2-enylurea?
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-butyl-1-prop-2-enylurea has a molecular weight of 601.73 g/mol, XLogP of 3.96, 10 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-(1-benzofuran-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-prop-2-enylurea is sourced from PubChem (CID 89168623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).