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

C20H24N6OS — CID 130366466

IUPAC2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
SMILESCC(c1ccc2scnc2c1)N1CCN(c2ncc(C(=O)N(C)C)cn2)CC1
InChIInChI=1S/C20H24N6OS/c1-14(15-4-5-18-17(10-15)23-13-28-18)25-6-8-26(9-7-25)20-21-11-16(12-22-20)19(27)24(2)3/h4-5,10-14H,6-9H2,1-3H3
InChIKeyTVQWEOIECDKZMD-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.67
Rot. Bonds4

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

2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide (PubChem CID 130366466) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
PubChem CID130366466
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
SMILESCC(c1ccc2scnc2c1)N1CCN(c2ncc(C(=O)N(C)C)cn2)CC1
InChIInChI=1S/C20H24N6OS/c1-14(15-4-5-18-17(10-15)23-13-28-18)25-6-8-26(9-7-25)20-21-11-16(12-22-20)19(27)24(2)3/h4-5,10-14H,6-9H2,1-3H3
InChIKeyTVQWEOIECDKZMD-UHFFFAOYSA-N
XLogP2.67
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.67
H-Bond Donors ≤ 50
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,N-dimethylpyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide (CID 130366466) is 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide is CC(c1ccc2scnc2c1)N1CCN(c2ncc(C(=O)N(C)C)cn2)CC1.
What is the InChIKey of 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide?
The InChIKey is TVQWEOIECDKZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-14(15-4-5-18-17(10-15)23-13-28-18)25-6-8-26(9-7-25)20-21-11-16(12-22-20)19(27)24(2)3/h4-5,10-14H,6-9H2,1-3H3.
What are the key properties of 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide?
2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 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,N-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 130366466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).