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

C25H18N6O2S — CID 24676182

IUPAC3-(1,3-benzothiazol-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]pyrazine-2-carboxamide
SMILESO=C(Nc1ccccc1)Nc1cccc(NC(=O)c2nccnc2-c2nc3ccccc3s2)c1
InChIInChI=1S/C25H18N6O2S/c32-23(21-22(27-14-13-26-21)24-31-19-11-4-5-12-20(19)34-24)28-17-9-6-10-18(15-17)30-25(33)29-16-7-2-1-3-8-16/h1-15H,(H,28,32)(H2,29,30,33)
InChIKeyMTTZYHHDECHYKE-UHFFFAOYSA-N
MW466.53 g/mol
LogP5.65
Rot. Bonds5

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

3-(1,3-benzothiazol-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]pyrazine-2-carboxamide (PubChem CID 24676182) has the molecular formula C25H18N6O2S and a molecular weight of 466.53 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]pyrazine-2-carboxamide
PubChem CID24676182
Molecular FormulaC25H18N6O2S
Molecular Weight466.53 g/mol
Exact Mass466.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]pyrazine-2-carboxamide
SMILESO=C(Nc1ccccc1)Nc1cccc(NC(=O)c2nccnc2-c2nc3ccccc3s2)c1
InChIInChI=1S/C25H18N6O2S/c32-23(21-22(27-14-13-26-21)24-31-19-11-4-5-12-20(19)34-24)28-17-9-6-10-18(15-17)30-25(33)29-16-7-2-1-3-8-16/h1-15H,(H,28,32)(H2,29,30,33)
InChIKeyMTTZYHHDECHYKE-UHFFFAOYSA-N
XLogP5.65
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[4-(diethylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 24560597
3-amino-N-[3-(1,3-benzothiazol-2-yl)phenyl]pyrazine-2-carboxamide
CID 34290939
3-(1,3-benzothiazol-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazine-2-carboxamide
CID 24516202
3-(1,3-benzothiazol-2-yl)-N-(6-piperidin-1-yl-3-pyridinyl)pyrazine-2-carboxamide
CID 24685370
3-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]pyrazine-2-carboxamide
CID 9489392
2-(1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 7693813
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
CID 46381124
3-(1,3-benzothiazol-2-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazine-2-carboxamide
CID 24668934
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46381159
2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)pyridine-3-carboxamide
CID 18858890
[2-(4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
CID 8003100
1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
CID 7120930

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]pyrazine-2-carboxamide (CID 24676182) is 3-(1,3-benzothiazol-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]pyrazine-2-carboxamide is O=C(Nc1ccccc1)Nc1cccc(NC(=O)c2nccnc2-c2nc3ccccc3s2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]pyrazine-2-carboxamide?
The InChIKey is MTTZYHHDECHYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O2S/c32-23(21-22(27-14-13-26-21)24-31-19-11-4-5-12-20(19)34-24)28-17-9-6-10-18(15-17)30-25(33)29-16-7-2-1-3-8-16/h1-15H,(H,28,32)(H2,29,30,33).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]pyrazine-2-carboxamide?
3-(1,3-benzothiazol-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]pyrazine-2-carboxamide has a molecular weight of 466.53 g/mol, XLogP of 5.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 24676182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).