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

C18H28N8O — CID 70727559

IUPAC1-(2-piperidin-2-ylethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)c1cn(CCC2CCCCN2)nn1
InChIInChI=1S/C18H28N8O/c27-18(20-12-17-23-22-16-7-2-1-5-10-26(16)17)15-13-25(24-21-15)11-8-14-6-3-4-9-19-14/h13-14,19H,1-12H2,(H,20,27)
InChIKeyWWWUPOSXVDVPDU-UHFFFAOYSA-N
MW372.48 g/mol
LogP1.06
Rot. Bonds6

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

1-(2-piperidin-2-ylethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide (PubChem CID 70727559) has the molecular formula C18H28N8O and a molecular weight of 372.48 g/mol. Its IUPAC name is 1-(2-piperidin-2-ylethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-piperidin-2-ylethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide
PubChem CID70727559
Molecular FormulaC18H28N8O
Molecular Weight372.48 g/mol
Exact Mass372.24
IUPAC Name1-(2-piperidin-2-ylethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)c1cn(CCC2CCCCN2)nn1
InChIInChI=1S/C18H28N8O/c27-18(20-12-17-23-22-16-7-2-1-5-10-26(16)17)15-13-25(24-21-15)11-8-14-6-3-4-9-19-14/h13-14,19H,1-12H2,(H,20,27)
InChIKeyWWWUPOSXVDVPDU-UHFFFAOYSA-N
XLogP1.06
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-(2-aminoethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide
CID 70769257
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide
CID 70755345
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide
CID 70766008
N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide
CID 70724429
N-(oxan-4-yl)-1-[2-[(2R)-piperidin-2-yl]ethyl]triazole-4-carboxamide
CID 96573576
1-[2-[(2S)-piperidin-2-yl]ethyl]-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide
CID 96582124
2-pyrrolidin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 119839638
N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide
CID 131950023
N-[3-chloro-4-(ethylcarbamoyl)phenyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide;hydrochloride
CID 154912901
6-[1-(2-piperidin-2-ylethyl)triazole-4-carbonyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
CID 70786975
1-[(3R)-2-oxoazepan-3-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 97080650
2-morpholin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 56894102

Frequently Asked Questions

What is the IUPAC name of 1-(2-piperidin-2-ylethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(2-piperidin-2-ylethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide (CID 70727559) is 1-(2-piperidin-2-ylethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(2-piperidin-2-ylethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(2-piperidin-2-ylethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide is O=C(NCc1nnc2n1CCCCC2)c1cn(CCC2CCCCN2)nn1.
What is the InChIKey of 1-(2-piperidin-2-ylethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide?
The InChIKey is WWWUPOSXVDVPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8O/c27-18(20-12-17-23-22-16-7-2-1-5-10-26(16)17)15-13-25(24-21-15)11-8-14-6-3-4-9-19-14/h13-14,19H,1-12H2,(H,20,27).
What are the key properties of 1-(2-piperidin-2-ylethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide?
1-(2-piperidin-2-ylethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide has a molecular weight of 372.48 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-piperidin-2-ylethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 70727559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).