5-cyclopropyl-3-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole

C13H21N3O3S — CID 165435543

IUPAC5-cyclopropyl-3-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole
SMILESCS(=O)(=O)N1CCCN(Cc2cc(C3CC3)on2)CC1
InChIInChI=1S/C13H21N3O3S/c1-20(17,18)16-6-2-5-15(7-8-16)10-12-9-13(19-14-12)11-3-4-11/h9,11H,2-8,10H2,1H3
InChIKeyVIWKROFOOWJWTN-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.02
Rot. Bonds4

About 5-cyclopropyl-3-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole

5-cyclopropyl-3-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole (PubChem CID 165435543) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 5-cyclopropyl-3-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole
PubChem CID165435543
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name5-cyclopropyl-3-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole
SMILESCS(=O)(=O)N1CCCN(Cc2cc(C3CC3)on2)CC1
InChIInChI=1S/C13H21N3O3S/c1-20(17,18)16-6-2-5-15(7-8-16)10-12-9-13(19-14-12)11-3-4-11/h9,11H,2-8,10H2,1H3
InChIKeyVIWKROFOOWJWTN-UHFFFAOYSA-N
XLogP1.02
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-3-(pyrrolidin-1-ylmethyl)-1,2-oxazole
CID 53017343
2-cyclopentyl-4-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
CID 165435501
1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]piperidin-4-ol
CID 171323981
2-[1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]propan-2-ol
CID 172890964
5-cyclopropyl-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-1,2-oxazole
CID 172891311
5-cyclopropyl-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-1,2-oxazole
CID 171999260
5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
CID 135119831
(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72902127
1-[(1-cyclopropylimidazol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane
CID 91843553
1-[4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 137339423
5-cyclopropyl-3-[[3-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,2-oxazole
CID 171326449
5-cyclopropyl-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,2-oxazole
CID 163350927

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole?
The IUPAC name of 5-cyclopropyl-3-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole (CID 165435543) is 5-cyclopropyl-3-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 5-cyclopropyl-3-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole?
The canonical SMILES for 5-cyclopropyl-3-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole is CS(=O)(=O)N1CCCN(Cc2cc(C3CC3)on2)CC1.
What is the InChIKey of 5-cyclopropyl-3-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole?
The InChIKey is VIWKROFOOWJWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-20(17,18)16-6-2-5-15(7-8-16)10-12-9-13(19-14-12)11-3-4-11/h9,11H,2-8,10H2,1H3.
What are the key properties of 5-cyclopropyl-3-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole?
5-cyclopropyl-3-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole has a molecular weight of 299.40 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 165435543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).