[(4R)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-thiazolidin-3-yl]-cyclobutylmethanone

C17H27N3O2S — CID 124801732

IUPAC[(4R)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-thiazolidin-3-yl]-cyclobutylmethanone
SMILESO=C([C@@H]1CSCN1C(=O)C1CCC1)N1CCCN2CCC[C@H]2C1
InChIInChI=1S/C17H27N3O2S/c21-16(13-4-1-5-13)20-12-23-11-15(20)17(22)19-9-3-8-18-7-2-6-14(18)10-19/h13-15H,1-12H2/t14-,15-/m0/s1
InChIKeyTTZBCSVSHRGCBU-GJZGRUSLSA-N
MW337.49 g/mol
LogP1.38
Rot. Bonds2

About [(4R)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-thiazolidin-3-yl]-cyclobutylmethanone

[(4R)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-thiazolidin-3-yl]-cyclobutylmethanone (PubChem CID 124801732) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is [(4R)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-thiazolidin-3-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(4R)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-thiazolidin-3-yl]-cyclobutylmethanone
PubChem CID124801732
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name[(4R)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-thiazolidin-3-yl]-cyclobutylmethanone
SMILESO=C([C@@H]1CSCN1C(=O)C1CCC1)N1CCCN2CCC[C@H]2C1
InChIInChI=1S/C17H27N3O2S/c21-16(13-4-1-5-13)20-12-23-11-15(20)17(22)19-9-3-8-18-7-2-6-14(18)10-19/h13-15H,1-12H2/t14-,15-/m0/s1
InChIKeyTTZBCSVSHRGCBU-GJZGRUSLSA-N
XLogP1.38
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4R)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-thiazolidin-3-yl]-cyclobutylmethanone with MolForge

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Related Compounds

cyclohexyl-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone
CID 42744639
cyclopropyl-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone
CID 42745619
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone
CID 49224332
cyclopentyl-[4-(thiomorpholine-4-carbonyl)-1,3-thiazolidin-3-yl]methanone
CID 71935072
cyclopentyl-[4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]methanone
CID 119396252
(4R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 79943995
[4-(4-aminopiperidine-1-carbonyl)-1,3-thiazolidin-3-yl]-cyclopentylmethanone;hydrochloride
CID 119374240
[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 143899480
(4R)-3-(1-acetylpiperidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143597
3-(1-carbamoylpiperidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359555
2-[4-[3-(cyclopentanecarbonyl)-1,3-thiazolidine-4-carbonyl]morpholin-2-yl]acetic acid
CID 119249033
1-[4-(azepane-1-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 86776938

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-thiazolidin-3-yl]-cyclobutylmethanone?
The IUPAC name of [(4R)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-thiazolidin-3-yl]-cyclobutylmethanone (CID 124801732) is [(4R)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-thiazolidin-3-yl]-cyclobutylmethanone.
What is the SMILES notation for [(4R)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-thiazolidin-3-yl]-cyclobutylmethanone?
The canonical SMILES for [(4R)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-thiazolidin-3-yl]-cyclobutylmethanone is O=C([C@@H]1CSCN1C(=O)C1CCC1)N1CCCN2CCC[C@H]2C1.
What is the InChIKey of [(4R)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-thiazolidin-3-yl]-cyclobutylmethanone?
The InChIKey is TTZBCSVSHRGCBU-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H27N3O2S/c21-16(13-4-1-5-13)20-12-23-11-15(20)17(22)19-9-3-8-18-7-2-6-14(18)10-19/h13-15H,1-12H2/t14-,15-/m0/s1.
What are the key properties of [(4R)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-thiazolidin-3-yl]-cyclobutylmethanone?
[(4R)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-thiazolidin-3-yl]-cyclobutylmethanone has a molecular weight of 337.49 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-thiazolidin-3-yl]-cyclobutylmethanone is sourced from PubChem (CID 124801732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).