2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-5-carboxamide

C19H22N6OS — CID 130376890

IUPAC2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1
InChIInChI=1S/C19H22N6OS/c1-13(14-3-4-17-16(9-14)23-12-27-17)24-5-7-25(8-6-24)19-21-10-15(11-22-19)18(26)20-2/h3-4,9-13H,5-8H2,1-2H3,(H,20,26)
InChIKeyMGZKVGPGFPIUAR-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.33
Rot. Bonds4

About 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-5-carboxamide

2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-5-carboxamide (PubChem CID 130376890) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-5-carboxamide
PubChem CID130376890
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1
InChIInChI=1S/C19H22N6OS/c1-13(14-3-4-17-16(9-14)23-12-27-17)24-5-7-25(8-6-24)19-21-10-15(11-22-19)18(26)20-2/h3-4,9-13H,5-8H2,1-2H3,(H,20,26)
InChIKeyMGZKVGPGFPIUAR-UHFFFAOYSA-N
XLogP2.33
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-5-carboxamide (CID 130376890) is 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-5-carboxamide is CNC(=O)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1.
What is the InChIKey of 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-5-carboxamide?
The InChIKey is MGZKVGPGFPIUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-13(14-3-4-17-16(9-14)23-12-27-17)24-5-7-25(8-6-24)19-21-10-15(11-22-19)18(26)20-2/h3-4,9-13H,5-8H2,1-2H3,(H,20,26).
What are the key properties of 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-5-carboxamide?
2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-5-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 130376890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).