N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide

C21H22N4OS — CID 7593249

IUPACN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1cccs1
InChIInChI=1S/C21H22N4OS/c26-21(19-9-6-14-27-19)22-17-8-5-7-16(15-17)18-10-11-20(24-23-18)25-12-3-1-2-4-13-25/h5-11,14-15H,1-4,12-13H2,(H,22,26)
InChIKeyVGCMVSHHQUCQTC-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.84
Rot. Bonds4

About N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide

N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide (PubChem CID 7593249) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide
PubChem CID7593249
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC NameN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1cccs1
InChIInChI=1S/C21H22N4OS/c26-21(19-9-6-14-27-19)22-17-8-5-7-16(15-17)18-10-11-20(24-23-18)25-12-3-1-2-4-13-25/h5-11,14-15H,1-4,12-13H2,(H,22,26)
InChIKeyVGCMVSHHQUCQTC-UHFFFAOYSA-N
XLogP4.84
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-3-thiophen-2-ylurea
CID 43991871
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide
CID 43991324
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 41077791
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea
CID 43991408
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-bromobenzamide
CID 25301822
4-fluoro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 7593222
2,6-dimethoxy-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 7593239
2-bromo-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 41077710
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide
CID 43991326
N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]thiophene-2-sulfonamide
CID 7520734
2,2,2-trifluoro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]acetamide
CID 7422488
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea
CID 43991412

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide (CID 7593249) is N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide is O=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1cccs1.
What is the InChIKey of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is VGCMVSHHQUCQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c26-21(19-9-6-14-27-19)22-17-8-5-7-16(15-17)18-10-11-20(24-23-18)25-12-3-1-2-4-13-25/h5-11,14-15H,1-4,12-13H2,(H,22,26).
What are the key properties of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide?
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 7593249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).