[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

C16H25N3O3S — CID 91837938

IUPAC[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCC(C)c1nc(C(=O)N2CCCN([C@H]3COC[C@@H]3O)CC2)cs1
InChIInChI=1S/C16H25N3O3S/c1-11(2)15-17-12(10-23-15)16(21)19-5-3-4-18(6-7-19)13-8-22-9-14(13)20/h10-11,13-14,20H,3-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyITTOJJVUBGVJNE-KBPBESRZSA-N
MW339.46 g/mol
LogP1.17
Rot. Bonds3

About [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 91837938) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID91837938
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCC(C)c1nc(C(=O)N2CCCN([C@H]3COC[C@@H]3O)CC2)cs1
InChIInChI=1S/C16H25N3O3S/c1-11(2)15-17-12(10-23-15)16(21)19-5-3-4-18(6-7-19)13-8-22-9-14(13)20/h10-11,13-14,20H,3-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyITTOJJVUBGVJNE-KBPBESRZSA-N
XLogP1.17
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

1-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
CID 110694205
[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 134713959
[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 70779315
(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 99638878
(2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone
CID 133115613
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 110694234
[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 118781914
(2,6-dimethylquinolin-4-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone
CID 70781341
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 120659684
[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 91833350
[3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 119397327
(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone
CID 118763812

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (CID 91837938) is [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is CC(C)c1nc(C(=O)N2CCCN([C@H]3COC[C@@H]3O)CC2)cs1.
What is the InChIKey of [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is ITTOJJVUBGVJNE-KBPBESRZSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-11(2)15-17-12(10-23-15)16(21)19-5-3-4-18(6-7-19)13-8-22-9-14(13)20/h10-11,13-14,20H,3-9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 339.46 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 91837938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).