[(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone

C17H16N4O2S — CID 124794452

IUPAC[(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1Cc2cccn2C[C@H](Oc2cccnc2)C1
InChIInChI=1S/C17H16N4O2S/c22-17(16-11-24-12-19-16)21-8-13-3-2-6-20(13)9-15(10-21)23-14-4-1-5-18-7-14/h1-7,11-12,15H,8-10H2/t15-/m0/s1
InChIKeyRPLGUOAWFSWCCG-HNNXBMFYSA-N
MW340.41 g/mol
LogP2.44
Rot. Bonds3

About [(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone

[(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 124794452) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is [(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID124794452
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name[(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1Cc2cccn2C[C@H](Oc2cccnc2)C1
InChIInChI=1S/C17H16N4O2S/c22-17(16-11-24-12-19-16)21-8-13-3-2-6-20(13)9-15(10-21)23-14-4-1-5-18-7-14/h1-7,11-12,15H,8-10H2/t15-/m0/s1
InChIKeyRPLGUOAWFSWCCG-HNNXBMFYSA-N
XLogP2.44
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone
CID 131696038
[4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155826136
(4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 124782205
(4S)-2-cyclobutyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 124909413
4-methyl-5-[(4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methyl]-1,3-thiazole
CID 131657145
(4S)-2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 124909546
(4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 124819094
2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155844667
(6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 124816470
[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridazin-4-ylmethanone
CID 124789381
[(8S)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 124788339
2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 131693380

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone (CID 124794452) is [(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1Cc2cccn2C[C@H](Oc2cccnc2)C1.
What is the InChIKey of [(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is RPLGUOAWFSWCCG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c22-17(16-11-24-12-19-16)21-8-13-3-2-6-20(13)9-15(10-21)23-14-4-1-5-18-7-14/h1-7,11-12,15H,8-10H2/t15-/m0/s1.
What are the key properties of [(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone?
[(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 340.41 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 124794452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).