1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-prop-2-ynylurea

C22H27N7O3S — CID 89168584

IUPAC1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-prop-2-ynylurea
SMILESC#CCN(C(=O)NCCCC)N1CC(=O)N2CC(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C22H27N7O3S/c1-3-5-9-24-22(32)28(10-4-2)29-14-19(31)27-13-18(30)26(12-17(27)29)11-15-7-6-8-16-20(15)25-21(23)33-16/h2,6-8,17H,3,5,9-14H2,1H3,(H2,23,25)(H,24,32)/t17-/m0/s1
InChIKeyMCBAMAGATKLGLD-KRWDZBQOSA-N
MW469.57 g/mol
LogP1.05
Rot. Bonds7

About 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-prop-2-ynylurea

1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-prop-2-ynylurea (PubChem CID 89168584) has the molecular formula C22H27N7O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-prop-2-ynylurea.

Molecular Properties

Compound Name1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-prop-2-ynylurea
PubChem CID89168584
Molecular FormulaC22H27N7O3S
Molecular Weight469.57 g/mol
Exact Mass469.19
IUPAC Name1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-prop-2-ynylurea
SMILESC#CCN(C(=O)NCCCC)N1CC(=O)N2CC(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C22H27N7O3S/c1-3-5-9-24-22(32)28(10-4-2)29-14-19(31)27-13-18(30)26(12-17(27)29)11-15-7-6-8-16-20(15)25-21(23)33-16/h2,6-8,17H,3,5,9-14H2,1H3,(H2,23,25)(H,24,32)/t17-/m0/s1
InChIKeyMCBAMAGATKLGLD-KRWDZBQOSA-N
XLogP1.05
TPSA115.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-prop-2-ynylurea?
The IUPAC name of 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-prop-2-ynylurea (CID 89168584) is 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-prop-2-ynylurea.
What is the SMILES notation for 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-prop-2-ynylurea?
The canonical SMILES for 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-prop-2-ynylurea is C#CCN(C(=O)NCCCC)N1CC(=O)N2CC(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21.
What is the InChIKey of 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-prop-2-ynylurea?
The InChIKey is MCBAMAGATKLGLD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N7O3S/c1-3-5-9-24-22(32)28(10-4-2)29-14-19(31)27-13-18(30)26(12-17(27)29)11-15-7-6-8-16-20(15)25-21(23)33-16/h2,6-8,17H,3,5,9-14H2,1H3,(H2,23,25)(H,24,32)/t17-/m0/s1.
What are the key properties of 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-prop-2-ynylurea?
1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-prop-2-ynylurea has a molecular weight of 469.57 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-prop-2-ynylurea is sourced from PubChem (CID 89168584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).