N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide

C23H33N5O3S — CID 24676669

IUPACN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3nnc4n3CCCCC4)CC2)c(C)c1
InChIInChI=1S/C23H33N5O3S/c1-16-13-17(2)22(18(3)14-16)32(30,31)27-11-8-19(9-12-27)23(29)24-15-21-26-25-20-7-5-4-6-10-28(20)21/h13-14,19H,4-12,15H2,1-3H3,(H,24,29)
InChIKeyFGEPNMPFHMTNRR-UHFFFAOYSA-N
MW459.62 g/mol
LogP2.65
Rot. Bonds5

About N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide

N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 24676669) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID24676669
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3nnc4n3CCCCC4)CC2)c(C)c1
InChIInChI=1S/C23H33N5O3S/c1-16-13-17(2)22(18(3)14-16)32(30,31)27-11-8-19(9-12-27)23(29)24-15-21-26-25-20-7-5-4-6-10-28(20)21/h13-14,19H,4-12,15H2,1-3H3,(H,24,29)
InChIKeyFGEPNMPFHMTNRR-UHFFFAOYSA-N
XLogP2.65
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide with MolForge

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Related Compounds

N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 28561956
(3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 129402656
N-[(4-propan-2-yloxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 55588225
N-(pyridin-2-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 27554188
N-[3-oxo-3-(propan-2-ylamino)propyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 55599753
2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46999266
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide
CID 53499135
N-[(2,4-difluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 44591915
N-[2-(diethylamino)ethyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26532730
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 27532751
N-[(2S)-pentan-2-yl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 1090427
N-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 24504748

Frequently Asked Questions

What is the IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide (CID 24676669) is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide is Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3nnc4n3CCCCC4)CC2)c(C)c1.
What is the InChIKey of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is FGEPNMPFHMTNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-16-13-17(2)22(18(3)14-16)32(30,31)27-11-8-19(9-12-27)23(29)24-15-21-26-25-20-7-5-4-6-10-28(20)21/h13-14,19H,4-12,15H2,1-3H3,(H,24,29).
What are the key properties of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide?
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 459.62 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 24676669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).