N-[3-methyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-2-yl]-2-phenylacetamide

C25H35N5O2 — CID 55556885

IUPACN-[3-methyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-2-yl]-2-phenylacetamide
SMILESCC(C)C(NC(=O)Cc1ccccc1)C(=O)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C25H35N5O2/c1-18(2)23(26-22(31)16-19-10-5-3-6-11-19)25(32)29-14-9-12-20(17-29)24-28-27-21-13-7-4-8-15-30(21)24/h3,5-6,10-11,18,20,23H,4,7-9,12-17H2,1-2H3,(H,26,31)
InChIKeyWPNGVOZTTIBZSA-UHFFFAOYSA-N
MW437.59 g/mol
LogP3.09
Rot. Bonds6

About N-[3-methyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-2-yl]-2-phenylacetamide

N-[3-methyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-2-yl]-2-phenylacetamide (PubChem CID 55556885) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-methyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-2-yl]-2-phenylacetamide
PubChem CID55556885
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC NameN-[3-methyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-2-yl]-2-phenylacetamide
SMILESCC(C)C(NC(=O)Cc1ccccc1)C(=O)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C25H35N5O2/c1-18(2)23(26-22(31)16-19-10-5-3-6-11-19)25(32)29-14-9-12-20(17-29)24-28-27-21-13-7-4-8-15-30(21)24/h3,5-6,10-11,18,20,23H,4,7-9,12-17H2,1-2H3,(H,26,31)
InChIKeyWPNGVOZTTIBZSA-UHFFFAOYSA-N
XLogP3.09
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-methyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-2-yl]-2-phenylacetamide with MolForge

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Related Compounds

1-[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]piperidine-3-carboxylic acid
CID 119167769
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947532
N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9036546
2-[4-(2-methylpropyl)phenyl]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 134003141
2-(4-methylphenyl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870725
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
2-phenoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870706
2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 55556789
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 119409765
2-methyl-2-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947527
1-[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]piperidine-4-carboxylic acid
CID 119166665
(2-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 25332419

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-2-yl]-2-phenylacetamide?
The IUPAC name of N-[3-methyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-2-yl]-2-phenylacetamide (CID 55556885) is N-[3-methyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[3-methyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[3-methyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-2-yl]-2-phenylacetamide is CC(C)C(NC(=O)Cc1ccccc1)C(=O)N1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of N-[3-methyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-2-yl]-2-phenylacetamide?
The InChIKey is WPNGVOZTTIBZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-18(2)23(26-22(31)16-19-10-5-3-6-11-19)25(32)29-14-9-12-20(17-29)24-28-27-21-13-7-4-8-15-30(21)24/h3,5-6,10-11,18,20,23H,4,7-9,12-17H2,1-2H3,(H,26,31).
What are the key properties of N-[3-methyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-2-yl]-2-phenylacetamide?
N-[3-methyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-2-yl]-2-phenylacetamide has a molecular weight of 437.59 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-2-yl]-2-phenylacetamide is sourced from PubChem (CID 55556885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).