[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone

C16H19N3OS2 — CID 95174199

IUPAC[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
SMILESO=C(c1cnc(-c2cccs2)s1)N1CCCN2CCC[C@H]2C1
InChIInChI=1S/C16H19N3OS2/c20-16(14-10-17-15(22-14)13-5-2-9-21-13)19-8-3-7-18-6-1-4-12(18)11-19/h2,5,9-10,12H,1,3-4,6-8,11H2/t12-/m0/s1
InChIKeyHECKFXHJZVEDPJ-LBPRGKRZSA-N
MW333.48 g/mol
LogP3.18
Rot. Bonds2

About [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone

[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone (PubChem CID 95174199) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
PubChem CID95174199
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
SMILESO=C(c1cnc(-c2cccs2)s1)N1CCCN2CCC[C@H]2C1
InChIInChI=1S/C16H19N3OS2/c20-16(14-10-17-15(22-14)13-5-2-9-21-13)19-8-3-7-18-6-1-4-12(18)11-19/h2,5,9-10,12H,1,3-4,6-8,11H2/t12-/m0/s1
InChIKeyHECKFXHJZVEDPJ-LBPRGKRZSA-N
XLogP3.18
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone with MolForge

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Related Compounds

(3-hydroxypiperidin-1-yl)-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 110928448
1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354254
[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone
CID 95589953
(2S)-1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 125148770
[2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 51355372
(3-pyrrolidin-1-ylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 62947421
(2-fluorophenyl)-[4-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 86883382
[2-(furan-2-yl)-1,3-thiazol-5-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95158057
1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 122159680
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone
CID 81226844
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(6-fluoro-3-pyridinyl)methanone
CID 63980337
[2-(furan-2-yl)-1,3-thiazol-5-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95341522

Frequently Asked Questions

What is the IUPAC name of [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone (CID 95174199) is [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone is O=C(c1cnc(-c2cccs2)s1)N1CCCN2CCC[C@H]2C1.
What is the InChIKey of [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is HECKFXHJZVEDPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3OS2/c20-16(14-10-17-15(22-14)13-5-2-9-21-13)19-8-3-7-18-6-1-4-12(18)11-19/h2,5,9-10,12H,1,3-4,6-8,11H2/t12-/m0/s1.
What are the key properties of [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone?
[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 333.48 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 95174199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).