2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C16H17N5O2S — CID 71577082

IUPAC2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCN1CCN(c2nc3sc4ccccc4n3c(=O)c2C(N)=O)CC1
InChIInChI=1S/C16H17N5O2S/c1-19-6-8-20(9-7-19)14-12(13(17)22)15(23)21-10-4-2-3-5-11(10)24-16(21)18-14/h2-5H,6-9H2,1H3,(H2,17,22)
InChIKeyAULXTWNLHMVGBY-UHFFFAOYSA-N
MW343.41 g/mol
LogP0.76
Rot. Bonds2

About 2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 71577082) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID71577082
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCN1CCN(c2nc3sc4ccccc4n3c(=O)c2C(N)=O)CC1
InChIInChI=1S/C16H17N5O2S/c1-19-6-8-20(9-7-19)14-12(13(17)22)15(23)21-10-4-2-3-5-11(10)24-16(21)18-14/h2-5H,6-9H2,1H3,(H2,17,22)
InChIKeyAULXTWNLHMVGBY-UHFFFAOYSA-N
XLogP0.76
TPSA83.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 71577082) is 2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is CN1CCN(c2nc3sc4ccccc4n3c(=O)c2C(N)=O)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is AULXTWNLHMVGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-19-6-8-20(9-7-19)14-12(13(17)22)15(23)21-10-4-2-3-5-11(10)24-16(21)18-14/h2-5H,6-9H2,1H3,(H2,17,22).
What are the key properties of 2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 71577082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).