2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C15H17N5O2S — CID 71577085

IUPAC2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCN(C)CCNc1nc2sc3ccccc3n2c(=O)c1C(N)=O
InChIInChI=1S/C15H17N5O2S/c1-19(2)8-7-17-13-11(12(16)21)14(22)20-9-5-3-4-6-10(9)23-15(20)18-13/h3-6,17H,7-8H2,1-2H3,(H2,16,21)
InChIKeyAUJGXVYDVBPSSK-UHFFFAOYSA-N
MW331.40 g/mol
LogP0.98
Rot. Bonds5

About 2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 71577085) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID71577085
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCN(C)CCNc1nc2sc3ccccc3n2c(=O)c1C(N)=O
InChIInChI=1S/C15H17N5O2S/c1-19(2)8-7-17-13-11(12(16)21)14(22)20-9-5-3-4-6-10(9)23-15(20)18-13/h3-6,17H,7-8H2,1-2H3,(H2,16,21)
InChIKeyAUJGXVYDVBPSSK-UHFFFAOYSA-N
XLogP0.98
TPSA92.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-N-(2-(methylthio)phenyl)-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 7266705
4-Hydroxy-3-methylpyrimido[2,1-b][1,3]benzothiazol-2-one
CID 135473079
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
8-Chloro-2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577086
8-Chloro-2-(4-ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577087
8-Chloro-2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577158
2-Morpholin-4-yl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 76309099
4-Oxo-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 76316323
4-Oxo-2-piperidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 76330916
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 767827

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 71577085) is 2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is CN(C)CCNc1nc2sc3ccccc3n2c(=O)c1C(N)=O.
What is the InChIKey of 2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is AUJGXVYDVBPSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-19(2)8-7-17-13-11(12(16)21)14(22)20-9-5-3-4-6-10(9)23-15(20)18-13/h3-6,17H,7-8H2,1-2H3,(H2,16,21).
What are the key properties of 2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 331.40 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 71577085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).