[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-dimethylpyrazol-4-yl]methanol

C13H23N3OS — CID 107456605

IUPAC[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-dimethylpyrazol-4-yl]methanol
SMILESCc1nn(C)c(N2CCSC(C)(C)CC2)c1CO
InChIInChI=1S/C13H23N3OS/c1-10-11(9-17)12(15(4)14-10)16-6-5-13(2,3)18-8-7-16/h17H,5-9H2,1-4H3
InChIKeyMXBHCCFZFNXOBO-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.94
Rot. Bonds2

About [5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-dimethylpyrazol-4-yl]methanol

[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-dimethylpyrazol-4-yl]methanol (PubChem CID 107456605) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is [5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-dimethylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-dimethylpyrazol-4-yl]methanol
PubChem CID107456605
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-dimethylpyrazol-4-yl]methanol
SMILESCc1nn(C)c(N2CCSC(C)(C)CC2)c1CO
InChIInChI=1S/C13H23N3OS/c1-10-11(9-17)12(15(4)14-10)16-6-5-13(2,3)18-8-7-16/h17H,5-9H2,1-4H3
InChIKeyMXBHCCFZFNXOBO-UHFFFAOYSA-N
XLogP1.94
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-dimethylpyrazol-4-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-dimethylpyrazol-4-yl]methanol?
The IUPAC name of [5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-dimethylpyrazol-4-yl]methanol (CID 107456605) is [5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-dimethylpyrazol-4-yl]methanol.
What is the SMILES notation for [5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-dimethylpyrazol-4-yl]methanol?
The canonical SMILES for [5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-dimethylpyrazol-4-yl]methanol is Cc1nn(C)c(N2CCSC(C)(C)CC2)c1CO.
What is the InChIKey of [5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-dimethylpyrazol-4-yl]methanol?
The InChIKey is MXBHCCFZFNXOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-10-11(9-17)12(15(4)14-10)16-6-5-13(2,3)18-8-7-16/h17H,5-9H2,1-4H3.
What are the key properties of [5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-dimethylpyrazol-4-yl]methanol?
[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-dimethylpyrazol-4-yl]methanol has a molecular weight of 269.41 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-dimethylpyrazol-4-yl]methanol is sourced from PubChem (CID 107456605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).