(9aR)-7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4,9,9a-hexahydropyrazino[1,2-c]pyrimidine-6,8-dione

C22H30N6O2S — CID 168985915

IUPAC(9aR)-7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4,9,9a-hexahydropyrazino[1,2-c]pyrimidine-6,8-dione
SMILESO=C1C[C@@H]2CNCCN2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H30N6O2S/c29-20-15-17-16-23-7-10-27(17)22(30)28(20)9-4-3-8-25-11-13-26(14-12-25)21-18-5-1-2-6-19(18)31-24-21/h1-2,5-6,17,23H,3-4,7-16H2/t17-/m1/s1
InChIKeyXFFBSSGIVVXSDA-QGZVFWFLSA-N
MW442.59 g/mol
LogP1.82
Rot. Bonds6

About (9aR)-7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4,9,9a-hexahydropyrazino[1,2-c]pyrimidine-6,8-dione

(9aR)-7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4,9,9a-hexahydropyrazino[1,2-c]pyrimidine-6,8-dione (PubChem CID 168985915) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is (9aR)-7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4,9,9a-hexahydropyrazino[1,2-c]pyrimidine-6,8-dione.

Molecular Properties

Compound Name(9aR)-7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4,9,9a-hexahydropyrazino[1,2-c]pyrimidine-6,8-dione
PubChem CID168985915
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC Name(9aR)-7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4,9,9a-hexahydropyrazino[1,2-c]pyrimidine-6,8-dione
SMILESO=C1C[C@@H]2CNCCN2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H30N6O2S/c29-20-15-17-16-23-7-10-27(17)22(30)28(20)9-4-3-8-25-11-13-26(14-12-25)21-18-5-1-2-6-19(18)31-24-21/h1-2,5-6,17,23H,3-4,7-16H2/t17-/m1/s1
InChIKeyXFFBSSGIVVXSDA-QGZVFWFLSA-N
XLogP1.82
TPSA72.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (9aR)-7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4,9,9a-hexahydropyrazino[1,2-c]pyrimidine-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9aR)-7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4,9,9a-hexahydropyrazino[1,2-c]pyrimidine-6,8-dione?
The IUPAC name of (9aR)-7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4,9,9a-hexahydropyrazino[1,2-c]pyrimidine-6,8-dione (CID 168985915) is (9aR)-7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4,9,9a-hexahydropyrazino[1,2-c]pyrimidine-6,8-dione.
What is the SMILES notation for (9aR)-7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4,9,9a-hexahydropyrazino[1,2-c]pyrimidine-6,8-dione?
The canonical SMILES for (9aR)-7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4,9,9a-hexahydropyrazino[1,2-c]pyrimidine-6,8-dione is O=C1C[C@@H]2CNCCN2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of (9aR)-7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4,9,9a-hexahydropyrazino[1,2-c]pyrimidine-6,8-dione?
The InChIKey is XFFBSSGIVVXSDA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H30N6O2S/c29-20-15-17-16-23-7-10-27(17)22(30)28(20)9-4-3-8-25-11-13-26(14-12-25)21-18-5-1-2-6-19(18)31-24-21/h1-2,5-6,17,23H,3-4,7-16H2/t17-/m1/s1.
What are the key properties of (9aR)-7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4,9,9a-hexahydropyrazino[1,2-c]pyrimidine-6,8-dione?
(9aR)-7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4,9,9a-hexahydropyrazino[1,2-c]pyrimidine-6,8-dione has a molecular weight of 442.59 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-7-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4,9,9a-hexahydropyrazino[1,2-c]pyrimidine-6,8-dione is sourced from PubChem (CID 168985915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).