(2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-(4-methylpiperazin-1-yl)methanone

C23H24N4OS — CID 73351085

IUPAC(2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCC1=C(C(=O)N2CCN(C)CC2)C(c2ccccc2)N2C(=N1)Sc1ccccc12
InChIInChI=1S/C23H24N4OS/c1-16-20(22(28)26-14-12-25(2)13-15-26)21(17-8-4-3-5-9-17)27-18-10-6-7-11-19(18)29-23(27)24-16/h3-11,21H,12-15H2,1-2H3
InChIKeyBPSQNIJORMQLFV-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.76
Rot. Bonds2

About (2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-(4-methylpiperazin-1-yl)methanone

(2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 73351085) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is (2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID73351085
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name(2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCC1=C(C(=O)N2CCN(C)CC2)C(c2ccccc2)N2C(=N1)Sc1ccccc12
InChIInChI=1S/C23H24N4OS/c1-16-20(22(28)26-14-12-25(2)13-15-26)21(17-8-4-3-5-9-17)27-18-10-6-7-11-19(18)29-23(27)24-16/h3-11,21H,12-15H2,1-2H3
InChIKeyBPSQNIJORMQLFV-UHFFFAOYSA-N
XLogP3.76
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-(4-methylpiperazin-1-yl)methanone (CID 73351085) is (2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-(4-methylpiperazin-1-yl)methanone is CC1=C(C(=O)N2CCN(C)CC2)C(c2ccccc2)N2C(=N1)Sc1ccccc12.
What is the InChIKey of (2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is BPSQNIJORMQLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-16-20(22(28)26-14-12-25(2)13-15-26)21(17-8-4-3-5-9-17)27-18-10-6-7-11-19(18)29-23(27)24-16/h3-11,21H,12-15H2,1-2H3.
What are the key properties of (2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-(4-methylpiperazin-1-yl)methanone?
(2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 404.54 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 73351085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).