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

C17H19N5O3S — CID 71577084

IUPAC2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESNC(=O)c1c(N2CCN(CCO)CC2)nc2sc3ccccc3n2c1=O
InChIInChI=1S/C17H19N5O3S/c18-14(24)13-15(21-7-5-20(6-8-21)9-10-23)19-17-22(16(13)25)11-3-1-2-4-12(11)26-17/h1-4,23H,5-10H2,(H2,18,24)
InChIKeySRTMJJYTVMAEDK-UHFFFAOYSA-N
MW373.44 g/mol
LogP0.12
Rot. Bonds4

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

2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 71577084) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID71577084
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESNC(=O)c1c(N2CCN(CCO)CC2)nc2sc3ccccc3n2c1=O
InChIInChI=1S/C17H19N5O3S/c18-14(24)13-15(21-7-5-20(6-8-21)9-10-23)19-17-22(16(13)25)11-3-1-2-4-12(11)26-17/h1-4,23H,5-10H2,(H2,18,24)
InChIKeySRTMJJYTVMAEDK-UHFFFAOYSA-N
XLogP0.12
TPSA104.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 71577084) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is NC(=O)c1c(N2CCN(CCO)CC2)nc2sc3ccccc3n2c1=O.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is SRTMJJYTVMAEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c18-14(24)13-15(21-7-5-20(6-8-21)9-10-23)19-17-22(16(13)25)11-3-1-2-4-12(11)26-17/h1-4,23H,5-10H2,(H2,18,24).
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 373.44 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 71577084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).