4-[5-(2,7-diazaspiro[4.5]decan-7-ylsulfonyl)thiophen-2-yl]-3,5-dimethyl-1,2-oxazole;hydrochloride

C17H24ClN3O3S2 — CID 154915776

IUPAC4-[5-(2,7-diazaspiro[4.5]decan-7-ylsulfonyl)thiophen-2-yl]-3,5-dimethyl-1,2-oxazole;hydrochloride
SMILESCc1noc(C)c1-c1ccc(S(=O)(=O)N2CCCC3(CCNC3)C2)s1.Cl
InChIInChI=1S/C17H23N3O3S2.ClH/c1-12-16(13(2)23-19-12)14-4-5-15(24-14)25(21,22)20-9-3-6-17(11-20)7-8-18-10-17;/h4-5,18H,3,6-11H2,1-2H3;1H
InChIKeyUSSZEKSACHHQKU-UHFFFAOYSA-N
MW417.98 g/mol
LogP3.21
Rot. Bonds3

About 4-[5-(2,7-diazaspiro[4.5]decan-7-ylsulfonyl)thiophen-2-yl]-3,5-dimethyl-1,2-oxazole;hydrochloride

4-[5-(2,7-diazaspiro[4.5]decan-7-ylsulfonyl)thiophen-2-yl]-3,5-dimethyl-1,2-oxazole;hydrochloride (PubChem CID 154915776) has the molecular formula C17H24ClN3O3S2 and a molecular weight of 417.98 g/mol. Its IUPAC name is 4-[5-(2,7-diazaspiro[4.5]decan-7-ylsulfonyl)thiophen-2-yl]-3,5-dimethyl-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name4-[5-(2,7-diazaspiro[4.5]decan-7-ylsulfonyl)thiophen-2-yl]-3,5-dimethyl-1,2-oxazole;hydrochloride
PubChem CID154915776
Molecular FormulaC17H24ClN3O3S2
Molecular Weight417.98 g/mol
Exact Mass417.09
IUPAC Name4-[5-(2,7-diazaspiro[4.5]decan-7-ylsulfonyl)thiophen-2-yl]-3,5-dimethyl-1,2-oxazole;hydrochloride
SMILESCc1noc(C)c1-c1ccc(S(=O)(=O)N2CCCC3(CCNC3)C2)s1.Cl
InChIInChI=1S/C17H23N3O3S2.ClH/c1-12-16(13(2)23-19-12)14-4-5-15(24-14)25(21,22)20-9-3-6-17(11-20)7-8-18-10-17;/h4-5,18H,3,6-11H2,1-2H3;1H
InChIKeyUSSZEKSACHHQKU-UHFFFAOYSA-N
XLogP3.21
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,7-diazaspiro[4.5]decan-7-ylsulfonyl)thiophen-2-yl]-3,5-dimethyl-1,2-oxazole;hydrochloride?
The IUPAC name of 4-[5-(2,7-diazaspiro[4.5]decan-7-ylsulfonyl)thiophen-2-yl]-3,5-dimethyl-1,2-oxazole;hydrochloride (CID 154915776) is 4-[5-(2,7-diazaspiro[4.5]decan-7-ylsulfonyl)thiophen-2-yl]-3,5-dimethyl-1,2-oxazole;hydrochloride.
What is the SMILES notation for 4-[5-(2,7-diazaspiro[4.5]decan-7-ylsulfonyl)thiophen-2-yl]-3,5-dimethyl-1,2-oxazole;hydrochloride?
The canonical SMILES for 4-[5-(2,7-diazaspiro[4.5]decan-7-ylsulfonyl)thiophen-2-yl]-3,5-dimethyl-1,2-oxazole;hydrochloride is Cc1noc(C)c1-c1ccc(S(=O)(=O)N2CCCC3(CCNC3)C2)s1.Cl.
What is the InChIKey of 4-[5-(2,7-diazaspiro[4.5]decan-7-ylsulfonyl)thiophen-2-yl]-3,5-dimethyl-1,2-oxazole;hydrochloride?
The InChIKey is USSZEKSACHHQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S2.ClH/c1-12-16(13(2)23-19-12)14-4-5-15(24-14)25(21,22)20-9-3-6-17(11-20)7-8-18-10-17;/h4-5,18H,3,6-11H2,1-2H3;1H.
What are the key properties of 4-[5-(2,7-diazaspiro[4.5]decan-7-ylsulfonyl)thiophen-2-yl]-3,5-dimethyl-1,2-oxazole;hydrochloride?
4-[5-(2,7-diazaspiro[4.5]decan-7-ylsulfonyl)thiophen-2-yl]-3,5-dimethyl-1,2-oxazole;hydrochloride has a molecular weight of 417.98 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,7-diazaspiro[4.5]decan-7-ylsulfonyl)thiophen-2-yl]-3,5-dimethyl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 154915776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).