5-tert-butyl-2-[(4-propylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-oxazole

C16H29N3O3S — CID 95751860

IUPAC5-tert-butyl-2-[(4-propylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-oxazole
SMILESCCCS(=O)(=O)N1CCCN(Cc2ncc(C(C)(C)C)o2)CC1
InChIInChI=1S/C16H29N3O3S/c1-5-11-23(20,21)19-8-6-7-18(9-10-19)13-15-17-12-14(22-15)16(2,3)4/h12H,5-11,13H2,1-4H3
InChIKeyDKLJTEGOUPINIL-UHFFFAOYSA-N
MW343.49 g/mol
LogP2.22
Rot. Bonds5

About 5-tert-butyl-2-[(4-propylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-oxazole

5-tert-butyl-2-[(4-propylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-oxazole (PubChem CID 95751860) has the molecular formula C16H29N3O3S and a molecular weight of 343.49 g/mol. Its IUPAC name is 5-tert-butyl-2-[(4-propylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-oxazole.

Molecular Properties

Compound Name5-tert-butyl-2-[(4-propylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-oxazole
PubChem CID95751860
Molecular FormulaC16H29N3O3S
Molecular Weight343.49 g/mol
Exact Mass343.19
IUPAC Name5-tert-butyl-2-[(4-propylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-oxazole
SMILESCCCS(=O)(=O)N1CCCN(Cc2ncc(C(C)(C)C)o2)CC1
InChIInChI=1S/C16H29N3O3S/c1-5-11-23(20,21)19-8-6-7-18(9-10-19)13-15-17-12-14(22-15)16(2,3)4/h12H,5-11,13H2,1-4H3
InChIKeyDKLJTEGOUPINIL-UHFFFAOYSA-N
XLogP2.22
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[(4-propylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-oxazole?
The IUPAC name of 5-tert-butyl-2-[(4-propylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-oxazole (CID 95751860) is 5-tert-butyl-2-[(4-propylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-oxazole.
What is the SMILES notation for 5-tert-butyl-2-[(4-propylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-oxazole?
The canonical SMILES for 5-tert-butyl-2-[(4-propylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-oxazole is CCCS(=O)(=O)N1CCCN(Cc2ncc(C(C)(C)C)o2)CC1.
What is the InChIKey of 5-tert-butyl-2-[(4-propylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-oxazole?
The InChIKey is DKLJTEGOUPINIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3S/c1-5-11-23(20,21)19-8-6-7-18(9-10-19)13-15-17-12-14(22-15)16(2,3)4/h12H,5-11,13H2,1-4H3.
What are the key properties of 5-tert-butyl-2-[(4-propylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-oxazole?
5-tert-butyl-2-[(4-propylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-oxazole has a molecular weight of 343.49 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(4-propylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-oxazole is sourced from PubChem (CID 95751860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).