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-methyl-1-propylurea

C19H25N7O3S — CID 89168655

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-methyl-1-propylurea
SMILESCCCN(C(=O)NC)N1CC(=O)N2CC(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C19H25N7O3S/c1-3-7-25(19(29)21-2)26-11-16(28)24-10-15(27)23(9-14(24)26)8-12-5-4-6-13-17(12)22-18(20)30-13/h4-6,14H,3,7-11H2,1-2H3,(H2,20,22)(H,21,29)/t14-/m0/s1
InChIKeyZAWLHGBNJXVFFA-AWEZNQCLSA-N
MW431.52 g/mol
LogP0.66
Rot. Bonds5

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-methyl-1-propylurea

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-methyl-1-propylurea (PubChem CID 89168655) has the molecular formula C19H25N7O3S and a molecular weight of 431.52 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-methyl-1-propylurea.

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-methyl-1-propylurea
PubChem CID89168655
Molecular FormulaC19H25N7O3S
Molecular Weight431.52 g/mol
Exact Mass431.17
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-methyl-1-propylurea
SMILESCCCN(C(=O)NC)N1CC(=O)N2CC(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C19H25N7O3S/c1-3-7-25(19(29)21-2)26-11-16(28)24-10-15(27)23(9-14(24)26)8-12-5-4-6-13-17(12)22-18(20)30-13/h4-6,14H,3,7-11H2,1-2H3,(H2,20,22)(H,21,29)/t14-/m0/s1
InChIKeyZAWLHGBNJXVFFA-AWEZNQCLSA-N
XLogP0.66
TPSA115.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-methyl-1-propylurea?
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-methyl-1-propylurea (CID 89168655) 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-methyl-1-propylurea.
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-methyl-1-propylurea?
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-methyl-1-propylurea is CCCN(C(=O)NC)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-methyl-1-propylurea?
The InChIKey is ZAWLHGBNJXVFFA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N7O3S/c1-3-7-25(19(29)21-2)26-11-16(28)24-10-15(27)23(9-14(24)26)8-12-5-4-6-13-17(12)22-18(20)30-13/h4-6,14H,3,7-11H2,1-2H3,(H2,20,22)(H,21,29)/t14-/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-methyl-1-propylurea?
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-methyl-1-propylurea has a molecular weight of 431.52 g/mol, XLogP of 0.66, 5 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-methyl-1-propylurea is sourced from PubChem (CID 89168655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).