3-(1,3-benzothiazol-2-yl)-N-[4-(diethylcarbamoyl)phenyl]pyrazine-2-carboxamide

C23H21N5O2S — CID 24560597

IUPAC3-(1,3-benzothiazol-2-yl)-N-[4-(diethylcarbamoyl)phenyl]pyrazine-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2nccnc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H21N5O2S/c1-3-28(4-2)23(30)15-9-11-16(12-10-15)26-21(29)19-20(25-14-13-24-19)22-27-17-7-5-6-8-18(17)31-22/h5-14H,3-4H2,1-2H3,(H,26,29)
InChIKeyKTSPOTIKJWTDTH-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.49
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N-[4-(diethylcarbamoyl)phenyl]pyrazine-2-carboxamide

3-(1,3-benzothiazol-2-yl)-N-[4-(diethylcarbamoyl)phenyl]pyrazine-2-carboxamide (PubChem CID 24560597) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[4-(diethylcarbamoyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[4-(diethylcarbamoyl)phenyl]pyrazine-2-carboxamide
PubChem CID24560597
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[4-(diethylcarbamoyl)phenyl]pyrazine-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2nccnc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H21N5O2S/c1-3-28(4-2)23(30)15-9-11-16(12-10-15)26-21(29)19-20(25-14-13-24-19)22-27-17-7-5-6-8-18(17)31-22/h5-14H,3-4H2,1-2H3,(H,26,29)
InChIKeyKTSPOTIKJWTDTH-UHFFFAOYSA-N
XLogP4.49
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[4-(diethylcarbamoyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[4-(diethylcarbamoyl)phenyl]pyrazine-2-carboxamide (CID 24560597) is 3-(1,3-benzothiazol-2-yl)-N-[4-(diethylcarbamoyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[4-(diethylcarbamoyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[4-(diethylcarbamoyl)phenyl]pyrazine-2-carboxamide is CCN(CC)C(=O)c1ccc(NC(=O)c2nccnc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[4-(diethylcarbamoyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is KTSPOTIKJWTDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-3-28(4-2)23(30)15-9-11-16(12-10-15)26-21(29)19-20(25-14-13-24-19)22-27-17-7-5-6-8-18(17)31-22/h5-14H,3-4H2,1-2H3,(H,26,29).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[4-(diethylcarbamoyl)phenyl]pyrazine-2-carboxamide?
3-(1,3-benzothiazol-2-yl)-N-[4-(diethylcarbamoyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[4-(diethylcarbamoyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 24560597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).