oxolan-3-yl-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone

C14H21N3O2S — CID 137338980

IUPACoxolan-3-yl-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCOC1)N1CCCN(Cc2cncs2)CC1
InChIInChI=1S/C14H21N3O2S/c18-14(12-2-7-19-10-12)17-4-1-3-16(5-6-17)9-13-8-15-11-20-13/h8,11-12H,1-7,9-10H2
InChIKeyKIZLSZWYGWSMPR-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.21
Rot. Bonds3

About oxolan-3-yl-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone

oxolan-3-yl-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 137338980) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is oxolan-3-yl-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Nameoxolan-3-yl-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID137338980
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Nameoxolan-3-yl-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCOC1)N1CCCN(Cc2cncs2)CC1
InChIInChI=1S/C14H21N3O2S/c18-14(12-2-7-19-10-12)17-4-1-3-16(5-6-17)9-13-8-15-11-20-13/h8,11-12H,1-7,9-10H2
InChIKeyKIZLSZWYGWSMPR-UHFFFAOYSA-N
XLogP1.21
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-oxolan-2-yl]-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 134714404
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone
CID 55204831
4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95587836
[4-[(6-chloro-2H-chromen-3-yl)methyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone
CID 134700369
N,N-dimethyl-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 131905064
2-[4-(oxolane-3-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 86850684
2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 137338425
1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137345310
1-(1,3-thiazol-5-ylmethyl)azepan-4-ol
CID 126987254
[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone
CID 137345568
[4-(2-hydroxyethyl)piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 94191646
N-(1,5-dimethylpyrazol-4-yl)-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 137342205

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of oxolan-3-yl-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 137338980) is oxolan-3-yl-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for oxolan-3-yl-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for oxolan-3-yl-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(C1CCOC1)N1CCCN(Cc2cncs2)CC1.
What is the InChIKey of oxolan-3-yl-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is KIZLSZWYGWSMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c18-14(12-2-7-19-10-12)17-4-1-3-16(5-6-17)9-13-8-15-11-20-13/h8,11-12H,1-7,9-10H2.
What are the key properties of oxolan-3-yl-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone?
oxolan-3-yl-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 295.41 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 137338980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).