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

C17H18ClN5O2S — CID 71577087

IUPAC8-chloro-2-(4-ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCCN1CCN(c2nc3sc4cc(Cl)ccc4n3c(=O)c2C(N)=O)CC1
InChIInChI=1S/C17H18ClN5O2S/c1-2-21-5-7-22(8-6-21)15-13(14(19)24)16(25)23-11-4-3-10(18)9-12(11)26-17(23)20-15/h3-4,9H,2,5-8H2,1H3,(H2,19,24)
InChIKeyWNVABJMTCBOFME-UHFFFAOYSA-N
MW391.88 g/mol
LogP1.80
Rot. Bonds3

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

8-chloro-2-(4-ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 71577087) has the molecular formula C17H18ClN5O2S and a molecular weight of 391.88 g/mol. Its IUPAC name is 8-chloro-2-(4-ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name8-chloro-2-(4-ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID71577087
Molecular FormulaC17H18ClN5O2S
Molecular Weight391.88 g/mol
Exact Mass391.09
IUPAC Name8-chloro-2-(4-ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCCN1CCN(c2nc3sc4cc(Cl)ccc4n3c(=O)c2C(N)=O)CC1
InChIInChI=1S/C17H18ClN5O2S/c1-2-21-5-7-22(8-6-21)15-13(14(19)24)16(25)23-11-4-3-10(18)9-12(11)26-17(23)20-15/h3-4,9H,2,5-8H2,1H3,(H2,19,24)
InChIKeyWNVABJMTCBOFME-UHFFFAOYSA-N
XLogP1.80
TPSA83.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-chloro-2-(4-ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577086
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-ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 8-chloro-2-(4-ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 71577087) is 8-chloro-2-(4-ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 8-chloro-2-(4-ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 8-chloro-2-(4-ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is CCN1CCN(c2nc3sc4cc(Cl)ccc4n3c(=O)c2C(N)=O)CC1.
What is the InChIKey of 8-chloro-2-(4-ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is WNVABJMTCBOFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2S/c1-2-21-5-7-22(8-6-21)15-13(14(19)24)16(25)23-11-4-3-10(18)9-12(11)26-17(23)20-15/h3-4,9H,2,5-8H2,1H3,(H2,19,24).
What are the key properties of 8-chloro-2-(4-ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
8-chloro-2-(4-ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 391.88 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(4-ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 71577087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).