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

C23H33N5O3S — CID 55484079

IUPAC3-(4-piperidin-1-ylsulfonylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C23H33N5O3S/c29-23(24-15-14-22-26-25-21-7-3-1-6-18-28(21)22)13-10-19-8-11-20(12-9-19)32(30,31)27-16-4-2-5-17-27/h8-9,11-12H,1-7,10,13-18H2,(H,24,29)
InChIKeyVQWVSHOWISYBRX-UHFFFAOYSA-N
MW459.62 g/mol
LogP2.47
Rot. Bonds8

About 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

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 (PubChem CID 55484079) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(4-piperidin-1-ylsulfonylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
PubChem CID55484079
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name3-(4-piperidin-1-ylsulfonylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C23H33N5O3S/c29-23(24-15-14-22-26-25-21-7-3-1-6-18-28(21)22)13-10-19-8-11-20(12-9-19)32(30,31)27-16-4-2-5-17-27/h8-9,11-12H,1-7,10,13-18H2,(H,24,29)
InChIKeyVQWVSHOWISYBRX-UHFFFAOYSA-N
XLogP2.47
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
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2-(4-bromophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
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N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
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N-(3-aminopropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
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N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
4-(4-chlorophenyl)-4-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
CID 55536096
3-[4-(propylsulfamoyl)phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide
CID 100796461
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
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N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]cyclohexanecarboxamide
CID 30148136
4-(2-methylpiperidin-1-yl)sulfonyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCCc1nnc2n1CCCCC2.
What is the InChIKey of 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?
The InChIKey is VQWVSHOWISYBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c29-23(24-15-14-22-26-25-21-7-3-1-6-18-28(21)22)13-10-19-8-11-20(12-9-19)32(30,31)27-16-4-2-5-17-27/h8-9,11-12H,1-7,10,13-18H2,(H,24,29).
What are the key properties of 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?
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 has a molecular weight of 459.62 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55484079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).