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

C16H16ClN5O2S — CID 71577086

IUPAC8-chloro-2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCN1CCN(c2nc3sc4cc(Cl)ccc4n3c(=O)c2C(N)=O)CC1
InChIInChI=1S/C16H16ClN5O2S/c1-20-4-6-21(7-5-20)14-12(13(18)23)15(24)22-10-3-2-9(17)8-11(10)25-16(22)19-14/h2-3,8H,4-7H2,1H3,(H2,18,23)
InChIKeyVFPSUSADAFJRBK-UHFFFAOYSA-N
MW377.86 g/mol
LogP1.41
Rot. Bonds2

About 8-chloro-2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

8-chloro-2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 71577086) has the molecular formula C16H16ClN5O2S and a molecular weight of 377.86 g/mol. Its IUPAC name is 8-chloro-2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name8-chloro-2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID71577086
Molecular FormulaC16H16ClN5O2S
Molecular Weight377.86 g/mol
Exact Mass377.07
IUPAC Name8-chloro-2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCN1CCN(c2nc3sc4cc(Cl)ccc4n3c(=O)c2C(N)=O)CC1
InChIInChI=1S/C16H16ClN5O2S/c1-20-4-6-21(7-5-20)14-12(13(18)23)15(24)22-10-3-2-9(17)8-11(10)25-16(22)19-14/h2-3,8H,4-7H2,1H3,(H2,18,23)
InChIKeyVFPSUSADAFJRBK-UHFFFAOYSA-N
XLogP1.41
TPSA83.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.86
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-Methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577082
2-(4-Ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577083
2-[4-(2-Hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577084
2-[2-(Dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577085
8-Chloro-2-(4-ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577087
8-Chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577157
8-Chloro-2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577158
8-Chloro-2-morpholin-4-yl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 76309098
8-Chloro-4-oxo-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 76312802
8-Chloro-4-oxo-2-piperidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 76316322
4-Oxo-2-piperidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 76330916
(E)-N-(6-chloro-3-ethylbenzo[d]thiazol-2(3H)-ylidene)propionamide
CID 2104717

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 8-chloro-2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 71577086) is 8-chloro-2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 8-chloro-2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 8-chloro-2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is CN1CCN(c2nc3sc4cc(Cl)ccc4n3c(=O)c2C(N)=O)CC1.
What is the InChIKey of 8-chloro-2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is VFPSUSADAFJRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2S/c1-20-4-6-21(7-5-20)14-12(13(18)23)15(24)22-10-3-2-9(17)8-11(10)25-16(22)19-14/h2-3,8H,4-7H2,1H3,(H2,18,23).
What are the key properties of 8-chloro-2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
8-chloro-2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 377.86 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 71577086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).