1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-6,6-dimethylazepan-4-ol

C13H22N2O3S2 — CID 146130523

IUPAC1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-6,6-dimethylazepan-4-ol
SMILESCc1nc(C)c(S(=O)(=O)N2CCC(O)CC(C)(C)C2)s1
InChIInChI=1S/C13H22N2O3S2/c1-9-12(19-10(2)14-9)20(17,18)15-6-5-11(16)7-13(3,4)8-15/h11,16H,5-8H2,1-4H3
InChIKeyJMSALDWTHXDJQI-UHFFFAOYSA-N
MW318.46 g/mol
LogP1.93
Rot. Bonds2

About 1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-6,6-dimethylazepan-4-ol

1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-6,6-dimethylazepan-4-ol (PubChem CID 146130523) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-6,6-dimethylazepan-4-ol.

Molecular Properties

Compound Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-6,6-dimethylazepan-4-ol
PubChem CID146130523
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-6,6-dimethylazepan-4-ol
SMILESCc1nc(C)c(S(=O)(=O)N2CCC(O)CC(C)(C)C2)s1
InChIInChI=1S/C13H22N2O3S2/c1-9-12(19-10(2)14-9)20(17,18)15-6-5-11(16)7-13(3,4)8-15/h11,16H,5-8H2,1-4H3
InChIKeyJMSALDWTHXDJQI-UHFFFAOYSA-N
XLogP1.93
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-6,6-dimethylazepan-4-ol?
The IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-6,6-dimethylazepan-4-ol (CID 146130523) is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-6,6-dimethylazepan-4-ol.
What is the SMILES notation for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-6,6-dimethylazepan-4-ol?
The canonical SMILES for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-6,6-dimethylazepan-4-ol is Cc1nc(C)c(S(=O)(=O)N2CCC(O)CC(C)(C)C2)s1.
What is the InChIKey of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-6,6-dimethylazepan-4-ol?
The InChIKey is JMSALDWTHXDJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-9-12(19-10(2)14-9)20(17,18)15-6-5-11(16)7-13(3,4)8-15/h11,16H,5-8H2,1-4H3.
What are the key properties of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-6,6-dimethylazepan-4-ol?
1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-6,6-dimethylazepan-4-ol has a molecular weight of 318.46 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-6,6-dimethylazepan-4-ol is sourced from PubChem (CID 146130523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).