9-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid

C16H26N4O2S — CID 134073652

IUPAC9-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
SMILESCCN1CC(C(=O)O)CN2CCN(Cc3csc(C)n3)CC2C1
InChIInChI=1S/C16H26N4O2S/c1-3-18-6-13(16(21)22)7-20-5-4-19(10-15(20)9-18)8-14-11-23-12(2)17-14/h11,13,15H,3-10H2,1-2H3,(H,21,22)
InChIKeyLCOGUAVNLUEODB-UHFFFAOYSA-N
MW338.48 g/mol
LogP0.97
Rot. Bonds4

About 9-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid

9-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid (PubChem CID 134073652) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is 9-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid.

Molecular Properties

Compound Name9-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
PubChem CID134073652
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name9-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
SMILESCCN1CC(C(=O)O)CN2CCN(Cc3csc(C)n3)CC2C1
InChIInChI=1S/C16H26N4O2S/c1-3-18-6-13(16(21)22)7-20-5-4-19(10-15(20)9-18)8-14-11-23-12(2)17-14/h11,13,15H,3-10H2,1-2H3,(H,21,22)
InChIKeyLCOGUAVNLUEODB-UHFFFAOYSA-N
XLogP0.97
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid with MolForge

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Related Compounds

3-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-ol
CID 114511212
(3R,4S)-3-benzyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-ol
CID 155990749
[(3S)-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95463607
N-(2-aminoethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
CID 63251974
2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 55119291
ethyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate
CID 21202811
ethane;2-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
CID 143966374
cyclohexyl-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 110714326
1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 43440901
1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-3-ol
CID 60645207
1-ethyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylic acid
CID 134076240
2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18738458

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The IUPAC name of 9-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid (CID 134073652) is 9-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid.
What is the SMILES notation for 9-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The canonical SMILES for 9-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid is CCN1CC(C(=O)O)CN2CCN(Cc3csc(C)n3)CC2C1.
What is the InChIKey of 9-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The InChIKey is LCOGUAVNLUEODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-3-18-6-13(16(21)22)7-20-5-4-19(10-15(20)9-18)8-14-11-23-12(2)17-14/h11,13,15H,3-10H2,1-2H3,(H,21,22).
What are the key properties of 9-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
9-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid has a molecular weight of 338.48 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid is sourced from PubChem (CID 134073652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).