1,10-dimethyl-4-(4-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C16H25N3O3S2 — CID 70769470

IUPAC1,10-dimethyl-4-(4-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCc1csc(S(=O)(=O)N2CCN(C)C3(CCC(=O)N(C)CC3)C2)c1
InChIInChI=1S/C16H25N3O3S2/c1-13-10-15(23-11-13)24(21,22)19-9-8-18(3)16(12-19)5-4-14(20)17(2)7-6-16/h10-11H,4-9,12H2,1-3H3
InChIKeyGPJLEFLNGDOLJI-UHFFFAOYSA-N
MW371.53 g/mol
LogP1.37
Rot. Bonds2

About 1,10-dimethyl-4-(4-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one

1,10-dimethyl-4-(4-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 70769470) has the molecular formula C16H25N3O3S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1,10-dimethyl-4-(4-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name1,10-dimethyl-4-(4-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID70769470
Molecular FormulaC16H25N3O3S2
Molecular Weight371.53 g/mol
Exact Mass371.13
IUPAC Name1,10-dimethyl-4-(4-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCc1csc(S(=O)(=O)N2CCN(C)C3(CCC(=O)N(C)CC3)C2)c1
InChIInChI=1S/C16H25N3O3S2/c1-13-10-15(23-11-13)24(21,22)19-9-8-18(3)16(12-19)5-4-14(20)17(2)7-6-16/h10-11H,4-9,12H2,1-3H3
InChIKeyGPJLEFLNGDOLJI-UHFFFAOYSA-N
XLogP1.37
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,10-dimethyl-4-(4-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 1,10-dimethyl-4-(4-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 70769470) is 1,10-dimethyl-4-(4-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 1,10-dimethyl-4-(4-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 1,10-dimethyl-4-(4-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one is Cc1csc(S(=O)(=O)N2CCN(C)C3(CCC(=O)N(C)CC3)C2)c1.
What is the InChIKey of 1,10-dimethyl-4-(4-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is GPJLEFLNGDOLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S2/c1-13-10-15(23-11-13)24(21,22)19-9-8-18(3)16(12-19)5-4-14(20)17(2)7-6-16/h10-11H,4-9,12H2,1-3H3.
What are the key properties of 1,10-dimethyl-4-(4-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
1,10-dimethyl-4-(4-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 371.53 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dimethyl-4-(4-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 70769470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).