N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide

C16H25N5O2 — CID 94098662

IUPACN-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide
SMILESCC(=O)N(C)CC(=O)N1CCC[C@H]1c1nnc2n1CCCCC2
InChIInChI=1S/C16H25N5O2/c1-12(22)19(2)11-15(23)20-10-6-7-13(20)16-18-17-14-8-4-3-5-9-21(14)16/h13H,3-11H2,1-2H3/t13-/m0/s1
InChIKeyKJFHGZYTTLLQTO-ZDUSSCGKSA-N
MW319.41 g/mol
LogP1.15
Rot. Bonds3

About N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide

N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide (PubChem CID 94098662) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide
PubChem CID94098662
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC NameN-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide
SMILESCC(=O)N(C)CC(=O)N1CCC[C@H]1c1nnc2n1CCCCC2
InChIInChI=1S/C16H25N5O2/c1-12(22)19(2)11-15(23)20-10-6-7-13(20)16-18-17-14-8-4-3-5-9-21(14)16/h13H,3-11H2,1-2H3/t13-/m0/s1
InChIKeyKJFHGZYTTLLQTO-ZDUSSCGKSA-N
XLogP1.15
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide with MolForge

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Related Compounds

2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51308003
2-(2-methylphenyl)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51981759
(Z)-3-cyclopropyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]but-2-en-1-one
CID 94650590
2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 56817506
(3-ethylthiophen-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 56818508
2-(3,4-dimethoxyphenyl)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51938488
3-pyridin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 56821908
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 51938528
2-pyrrolidin-2-yl-1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 119874123
3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 55618338
N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
CID 71934345
[(1S)-cyclohex-3-en-1-yl]-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 94022364

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide?
The IUPAC name of N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide (CID 94098662) is N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide?
The canonical SMILES for N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide is CC(=O)N(C)CC(=O)N1CCC[C@H]1c1nnc2n1CCCCC2.
What is the InChIKey of N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide?
The InChIKey is KJFHGZYTTLLQTO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-12(22)19(2)11-15(23)20-10-6-7-13(20)16-18-17-14-8-4-3-5-9-21(14)16/h13H,3-11H2,1-2H3/t13-/m0/s1.
What are the key properties of N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide?
N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide has a molecular weight of 319.41 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 94098662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).