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

C25H21N7OS — CID 24516202

IUPAC3-(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
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1nccnc1-c1nc2ccccc2s1
InChIInChI=1S/C25H21N7OS/c33-24(21-22(27-13-12-26-21)25-29-18-9-3-4-10-19(18)34-25)28-17-8-6-7-16(15-17)23-31-30-20-11-2-1-5-14-32(20)23/h3-4,6-10,12-13,15H,1-2,5,11,14H2,(H,28,33)
InChIKeySPKUNBXNUITJCN-UHFFFAOYSA-N
MW467.56 g/mol
LogP4.99
Rot. Bonds4

About 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

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 (PubChem CID 24516202) has the molecular formula C25H21N7OS and a molecular weight of 467.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID24516202
Molecular FormulaC25H21N7OS
Molecular Weight467.56 g/mol
Exact Mass467.15
IUPAC Name3-(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
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1nccnc1-c1nc2ccccc2s1
InChIInChI=1S/C25H21N7OS/c33-24(21-22(27-13-12-26-21)25-29-18-9-3-4-10-19(18)34-25)28-17-8-6-7-16(15-17)23-31-30-20-11-2-1-5-14-32(20)23/h3-4,6-10,12-13,15H,1-2,5,11,14H2,(H,28,33)
InChIKeySPKUNBXNUITJCN-UHFFFAOYSA-N
XLogP4.99
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 112809723
3-(1,3-benzothiazol-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]pyrazine-2-carboxamide
CID 24676182
2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 119943765
3-(1,3-benzothiazol-2-yl)-N-(6-piperidin-1-yl-3-pyridinyl)pyrazine-2-carboxamide
CID 24685370
2,5-dimethyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-3-carboxamide
CID 55382964
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-5-carboxamide
CID 91889110
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-3-carboxamide
CID 47074777
3-amino-N-[3-(1,3-benzothiazol-2-yl)phenyl]pyrazine-2-carboxamide
CID 34290939
3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7761249
5-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 9323648
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 17418145

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1nccnc1-c1nc2ccccc2s1.
What is the InChIKey of 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?
The InChIKey is SPKUNBXNUITJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7OS/c33-24(21-22(27-13-12-26-21)25-29-18-9-3-4-10-19(18)34-25)28-17-8-6-7-16(15-17)23-31-30-20-11-2-1-5-14-32(20)23/h3-4,6-10,12-13,15H,1-2,5,11,14H2,(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 467.56 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24516202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).