[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

C16H22N4O2S — CID 47537838

IUPAC[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(CN2CCCN(C(=O)c3scnc3C)CC2)oc1C
InChIInChI=1S/C16H22N4O2S/c1-11-13(3)22-14(18-11)9-19-5-4-6-20(8-7-19)16(21)15-12(2)17-10-23-15/h10H,4-9H2,1-3H3
InChIKeyOABWHLCYIAUWIM-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.40
Rot. Bonds3

About [4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 47537838) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is [4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID47537838
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(CN2CCCN(C(=O)c3scnc3C)CC2)oc1C
InChIInChI=1S/C16H22N4O2S/c1-11-13(3)22-14(18-11)9-19-5-4-6-20(8-7-19)16(21)15-12(2)17-10-23-15/h10H,4-9H2,1-3H3
InChIKeyOABWHLCYIAUWIM-UHFFFAOYSA-N
XLogP2.40
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 56819755
[1-(aminomethyl)cyclopentyl]-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone
CID 122148379
(5-amino-2-methylphenyl)-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone
CID 120646222
[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-(1-propan-2-ylpyrazol-3-yl)methanone
CID 86945340
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-(5-ethyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 75435311
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-thiophen-3-ylpiperazine-1-carboxamide
CID 75438160
4-(4-methyl-1,3-thiazole-5-carbonyl)piperazine-1-sulfonamide
CID 61130893
2-amino-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 126782606
[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 95601881
[4-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 60957245
1,3-benzothiazol-6-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134699967
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23881320

Frequently Asked Questions

What is the IUPAC name of [4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (CID 47537838) is [4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is Cc1nc(CN2CCCN(C(=O)c3scnc3C)CC2)oc1C.
What is the InChIKey of [4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is OABWHLCYIAUWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-11-13(3)22-14(18-11)9-19-5-4-6-20(8-7-19)16(21)15-12(2)17-10-23-15/h10H,4-9H2,1-3H3.
What are the key properties of [4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 334.45 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 47537838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).