2-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole

C13H21N3S — CID 79939420

IUPAC2-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole
SMILESCC(c1nccs1)N1CCCN2CCCC2C1
InChIInChI=1S/C13H21N3S/c1-11(13-14-5-9-17-13)16-8-3-7-15-6-2-4-12(15)10-16/h5,9,11-12H,2-4,6-8,10H2,1H3
InChIKeyAUDCAGRGZRPQDN-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.37
Rot. Bonds2

About 2-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole

2-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole (PubChem CID 79939420) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 2-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole
PubChem CID79939420
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name2-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole
SMILESCC(c1nccs1)N1CCCN2CCCC2C1
InChIInChI=1S/C13H21N3S/c1-11(13-14-5-9-17-13)16-8-3-7-15-6-2-4-12(15)10-16/h5,9,11-12H,2-4,6-8,10H2,1H3
InChIKeyAUDCAGRGZRPQDN-UHFFFAOYSA-N
XLogP2.37
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[1-(1,3-thiazol-2-yl)ethyl]pyrrolidin-3-yl]piperidin-4-amine
CID 80552809
(3R)-N-methyl-1-[(1R)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-amine
CID 129427482
[(3S)-1-[(1R)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-yl]methanamine
CID 98085621
(3S)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxylic acid
CID 96925793
N-methyl-1-[1-[1-(1,3-thiazol-2-yl)ethyl]piperidin-3-yl]methanamine
CID 64991097
2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(1,3-thiazol-2-yl)acetonitrile
CID 59570480
(3S)-1-[(1R)-1-(1,3-thiazol-2-yl)ethyl]pyrrolidin-3-ol
CID 86329851
(3S)-1-[1-(1,3-thiazol-2-yl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 71637692
2-(2-methyl-1-thiophen-2-ylpropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939013
2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3-thiazole
CID 66211376
2-[1-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole
CID 64949839
2-[1-(2-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 78986474

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole?
The IUPAC name of 2-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole (CID 79939420) is 2-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole is CC(c1nccs1)N1CCCN2CCCC2C1.
What is the InChIKey of 2-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole?
The InChIKey is AUDCAGRGZRPQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-11(13-14-5-9-17-13)16-8-3-7-15-6-2-4-12(15)10-16/h5,9,11-12H,2-4,6-8,10H2,1H3.
What are the key properties of 2-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole?
2-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole has a molecular weight of 251.40 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole is sourced from PubChem (CID 79939420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).