N-[3-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1,2-benzothiazole-2-carboxamide

C19H20N4O2S — CID 90654529

IUPACN-[3-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1,2-benzothiazole-2-carboxamide
SMILESCN1CCN(c2cccc(NC(=O)n3sc4ccccc4c3=O)c2)CC1
InChIInChI=1S/C19H20N4O2S/c1-21-9-11-22(12-10-21)15-6-4-5-14(13-15)20-19(25)23-18(24)16-7-2-3-8-17(16)26-23/h2-8,13H,9-12H2,1H3,(H,20,25)
InChIKeyNTFDHIOBCNIACN-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.89
Rot. Bonds2

About N-[3-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1,2-benzothiazole-2-carboxamide

N-[3-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1,2-benzothiazole-2-carboxamide (PubChem CID 90654529) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1,2-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1,2-benzothiazole-2-carboxamide
PubChem CID90654529
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC NameN-[3-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1,2-benzothiazole-2-carboxamide
SMILESCN1CCN(c2cccc(NC(=O)n3sc4ccccc4c3=O)c2)CC1
InChIInChI=1S/C19H20N4O2S/c1-21-9-11-22(12-10-21)15-6-4-5-14(13-15)20-19(25)23-18(24)16-7-2-3-8-17(16)26-23/h2-8,13H,9-12H2,1H3,(H,20,25)
InChIKeyNTFDHIOBCNIACN-UHFFFAOYSA-N
XLogP2.89
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1,2-benzothiazole-2-carboxamide?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1,2-benzothiazole-2-carboxamide (CID 90654529) is N-[3-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1,2-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1,2-benzothiazole-2-carboxamide?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1,2-benzothiazole-2-carboxamide is CN1CCN(c2cccc(NC(=O)n3sc4ccccc4c3=O)c2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1,2-benzothiazole-2-carboxamide?
The InChIKey is NTFDHIOBCNIACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-21-9-11-22(12-10-21)15-6-4-5-14(13-15)20-19(25)23-18(24)16-7-2-3-8-17(16)26-23/h2-8,13H,9-12H2,1H3,(H,20,25).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1,2-benzothiazole-2-carboxamide?
N-[3-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1,2-benzothiazole-2-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1,2-benzothiazole-2-carboxamide is sourced from PubChem (CID 90654529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).