2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C14H22N2S — CID 79938951

IUPAC2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1ccc(CN2CCCN3CCCC3C2)s1
InChIInChI=1S/C14H22N2S/c1-12-5-6-14(17-12)11-15-7-3-9-16-8-2-4-13(16)10-15/h5-6,13H,2-4,7-11H2,1H3
InChIKeyLQACYACQNLIEHH-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.73
Rot. Bonds2

About 2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 79938951) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID79938951
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1ccc(CN2CCCN3CCCC3C2)s1
InChIInChI=1S/C14H22N2S/c1-12-5-6-14(17-12)11-15-7-3-9-16-8-2-4-13(16)10-15/h5-6,13H,2-4,7-11H2,1H3
InChIKeyLQACYACQNLIEHH-UHFFFAOYSA-N
XLogP2.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)thiophen-2-yl]methyl]propan-2-amine
CID 107556740
1-(3-chlorophenyl)-4-[(3R)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]piperazine
CID 29029571
(3R,8aR)-3-methyl-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792176
1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4044656
N-[[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]ethanamine
CID 54793865
(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-ol
CID 103882959
(9aS)-2-[(5-ethylfuran-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 77093175
2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926733
2-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79925763
4-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine
CID 71220628
2-[(3S)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]pyrazine
CID 124965345
N,N-diethyl-1-[(3R)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 26355311

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 79938951) is 2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is Cc1ccc(CN2CCCN3CCCC3C2)s1.
What is the InChIKey of 2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is LQACYACQNLIEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-12-5-6-14(17-12)11-15-7-3-9-16-8-2-4-13(16)10-15/h5-6,13H,2-4,7-11H2,1H3.
What are the key properties of 2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 250.41 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 79938951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).