4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-oxazole

C10H17N3O — CID 121209349

IUPAC4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-oxazole
SMILESCc1nc(CN2CCCNCC2)co1
InChIInChI=1S/C10H17N3O/c1-9-12-10(8-14-9)7-13-5-2-3-11-4-6-13/h8,11H,2-7H2,1H3
InChIKeyWJESDEWFZJSTKJ-UHFFFAOYSA-N
MW195.27 g/mol
LogP0.78
Rot. Bonds2

About 4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-oxazole

4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-oxazole (PubChem CID 121209349) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-oxazole
PubChem CID121209349
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-oxazole
SMILESCc1nc(CN2CCCNCC2)co1
InChIInChI=1S/C10H17N3O/c1-9-12-10(8-14-9)7-13-5-2-3-11-4-6-13/h8,11H,2-7H2,1H3
InChIKeyWJESDEWFZJSTKJ-UHFFFAOYSA-N
XLogP0.78
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,4-diazepan-1-ylmethyl)-2-propan-2-yl-1,3-oxazole;dihydrochloride
CID 154904151
1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-ol
CID 130996437
2-cyclopropyl-4-(piperazin-1-ylmethyl)-1,3-oxazole
CID 82507423
3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride
CID 54592664
[(3R,4R)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70782105
4-methyl-2-(piperazin-1-ylmethyl)-1,3-oxazole
CID 82468370
4-[[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole
CID 70783368
(5S)-3-methyl-9-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95717355
2-methyl-4-(piperazin-1-ylmethyl)-1,3-thiazole;dihydrochloride
CID 46735539
2-methyl-4-[[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methyl]-1,3-oxazole
CID 154583028
2-(1,4-diazepan-1-ylmethyl)quinoline
CID 15941168
2-(oxolan-3-yl)-4-(piperazin-1-ylmethyl)-1,3-oxazole
CID 82510860

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-oxazole?
The IUPAC name of 4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-oxazole (CID 121209349) is 4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-oxazole.
What is the SMILES notation for 4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-oxazole?
The canonical SMILES for 4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-oxazole is Cc1nc(CN2CCCNCC2)co1.
What is the InChIKey of 4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-oxazole?
The InChIKey is WJESDEWFZJSTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-9-12-10(8-14-9)7-13-5-2-3-11-4-6-13/h8,11H,2-7H2,1H3.
What are the key properties of 4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-oxazole?
4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-oxazole has a molecular weight of 195.27 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-oxazole is sourced from PubChem (CID 121209349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).