5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-methyl-3-propan-2-ylpyrazol-4-amine

C14H26N4S — CID 107452871

IUPAC5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-methyl-3-propan-2-ylpyrazol-4-amine
SMILESCC(C)c1nn(C)c(N2CCSC(C)(C)CC2)c1N
InChIInChI=1S/C14H26N4S/c1-10(2)12-11(15)13(17(5)16-12)18-7-6-14(3,4)19-9-8-18/h10H,6-9,15H2,1-5H3
InChIKeyXIGCMYFQYNGNBB-UHFFFAOYSA-N
MW282.46 g/mol
LogP2.85
Rot. Bonds2

About 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-methyl-3-propan-2-ylpyrazol-4-amine

5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-methyl-3-propan-2-ylpyrazol-4-amine (PubChem CID 107452871) has the molecular formula C14H26N4S and a molecular weight of 282.46 g/mol. Its IUPAC name is 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-methyl-3-propan-2-ylpyrazol-4-amine.

Molecular Properties

Compound Name5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-methyl-3-propan-2-ylpyrazol-4-amine
PubChem CID107452871
Molecular FormulaC14H26N4S
Molecular Weight282.46 g/mol
Exact Mass282.19
IUPAC Name5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-methyl-3-propan-2-ylpyrazol-4-amine
SMILESCC(C)c1nn(C)c(N2CCSC(C)(C)CC2)c1N
InChIInChI=1S/C14H26N4S/c1-10(2)12-11(15)13(17(5)16-12)18-7-6-14(3,4)19-9-8-18/h10H,6-9,15H2,1-5H3
InChIKeyXIGCMYFQYNGNBB-UHFFFAOYSA-N
XLogP2.85
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-methyl-3-propan-2-ylpyrazol-4-amine?
The IUPAC name of 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-methyl-3-propan-2-ylpyrazol-4-amine (CID 107452871) is 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-methyl-3-propan-2-ylpyrazol-4-amine.
What is the SMILES notation for 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-methyl-3-propan-2-ylpyrazol-4-amine?
The canonical SMILES for 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-methyl-3-propan-2-ylpyrazol-4-amine is CC(C)c1nn(C)c(N2CCSC(C)(C)CC2)c1N.
What is the InChIKey of 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-methyl-3-propan-2-ylpyrazol-4-amine?
The InChIKey is XIGCMYFQYNGNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S/c1-10(2)12-11(15)13(17(5)16-12)18-7-6-14(3,4)19-9-8-18/h10H,6-9,15H2,1-5H3.
What are the key properties of 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-methyl-3-propan-2-ylpyrazol-4-amine?
5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-methyl-3-propan-2-ylpyrazol-4-amine has a molecular weight of 282.46 g/mol, XLogP of 2.85, 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-methyl-3-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 107452871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).