3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide

C23H33N5O3S — CID 24646566

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1nnc2n1CCCCC2
InChIInChI=1S/C23H33N5O3S/c29-23(24-18-22-26-25-21-8-4-3-7-17-28(21)22)14-11-19-9-12-20(13-10-19)32(30,31)27-15-5-1-2-6-16-27/h9-10,12-13H,1-8,11,14-18H2,(H,24,29)
InChIKeyZTHIRWINZFGVRJ-UHFFFAOYSA-N
MW459.62 g/mol
LogP2.82
Rot. Bonds7

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide (PubChem CID 24646566) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
PubChem CID24646566
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1nnc2n1CCCCC2
InChIInChI=1S/C23H33N5O3S/c29-23(24-18-22-26-25-21-8-4-3-7-17-28(21)22)14-11-19-9-12-20(13-10-19)32(30,31)27-15-5-1-2-6-16-27/h9-10,12-13H,1-8,11,14-18H2,(H,24,29)
InChIKeyZTHIRWINZFGVRJ-UHFFFAOYSA-N
XLogP2.82
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-piperidin-1-ylsulfonylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 55484079
4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 47044256
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 56544084
3-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 18116547
3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 47015276
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
3-(4-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 27052389
N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 9204753
3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 28562799
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide
CID 55785725
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24646559
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 29369533

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide (CID 24646566) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide is O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1nnc2n1CCCCC2.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide?
The InChIKey is ZTHIRWINZFGVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c29-23(24-18-22-26-25-21-8-4-3-7-17-28(21)22)14-11-19-9-12-20(13-10-19)32(30,31)27-15-5-1-2-6-16-27/h9-10,12-13H,1-8,11,14-18H2,(H,24,29).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide has a molecular weight of 459.62 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide is sourced from PubChem (CID 24646566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).