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

C22H31N5O3S — CID 55535664

IUPAC4-(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
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)NCCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C22H31N5O3S/c1-17-7-4-6-16-27(17)31(29,30)19-11-9-18(10-12-19)22(28)23-14-13-21-25-24-20-8-3-2-5-15-26(20)21/h9-12,17H,2-8,13-16H2,1H3,(H,23,28)
InChIKeyGYBVJNOOPCTRTE-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.54
Rot. Bonds6

About 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

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 (PubChem CID 55535664) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID55535664
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name4-(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
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)NCCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C22H31N5O3S/c1-17-7-4-6-16-27(17)31(29,30)19-11-9-18(10-12-19)22(28)23-14-13-21-25-24-20-8-3-2-5-15-26(20)21/h9-12,17H,2-8,13-16H2,1H3,(H,23,28)
InChIKeyGYBVJNOOPCTRTE-UHFFFAOYSA-N
XLogP2.54
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]ethyl]pyridine-4-carboxamide
CID 110291796
N-(3-aminopropyl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119408692
4-[(2-methoxyphenyl)sulfamoyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 55501355
4-(2-methylpiperidin-1-yl)sulfonyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide
CID 46431882
N-[3-(2-methoxyethoxy)propyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55408143
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
methyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate
CID 40881781
4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide
CID 119110798
4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 55657177
1-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-2-carboxamide
CID 24646615
N-[2-(methylamino)propyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 120832996
3-fluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307453

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 55535664) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCCCN1S(=O)(=O)c1ccc(C(=O)NCCc2nnc3n2CCCCC3)cc1.
What is the InChIKey of 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?
The InChIKey is GYBVJNOOPCTRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-17-7-4-6-16-27(17)31(29,30)19-11-9-18(10-12-19)22(28)23-14-13-21-25-24-20-8-3-2-5-15-26(20)21/h9-12,17H,2-8,13-16H2,1H3,(H,23,28).
What are the key properties of 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?
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 has a molecular weight of 445.59 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55535664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).