5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-propylpyridin-2-amine

C16H27N3S — CID 107459113

IUPAC5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-propylpyridin-2-amine
SMILESCCCNc1ccc(CN2CCSC(C)(C)CC2)cn1
InChIInChI=1S/C16H27N3S/c1-4-8-17-15-6-5-14(12-18-15)13-19-9-7-16(2,3)20-11-10-19/h5-6,12H,4,7-11,13H2,1-3H3,(H,17,18)
InChIKeyRMPMZCXYBSVIOY-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.62
Rot. Bonds5

About 5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-propylpyridin-2-amine

5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-propylpyridin-2-amine (PubChem CID 107459113) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is 5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-propylpyridin-2-amine.

Molecular Properties

Compound Name5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-propylpyridin-2-amine
PubChem CID107459113
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC Name5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-propylpyridin-2-amine
SMILESCCCNc1ccc(CN2CCSC(C)(C)CC2)cn1
InChIInChI=1S/C16H27N3S/c1-4-8-17-15-6-5-14(12-18-15)13-19-9-7-16(2,3)20-11-10-19/h5-6,12H,4,7-11,13H2,1-3H3,(H,17,18)
InChIKeyRMPMZCXYBSVIOY-UHFFFAOYSA-N
XLogP3.62
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-propylpyridin-2-amine?
The IUPAC name of 5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-propylpyridin-2-amine (CID 107459113) is 5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-propylpyridin-2-amine.
What is the SMILES notation for 5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-propylpyridin-2-amine?
The canonical SMILES for 5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-propylpyridin-2-amine is CCCNc1ccc(CN2CCSC(C)(C)CC2)cn1.
What is the InChIKey of 5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-propylpyridin-2-amine?
The InChIKey is RMPMZCXYBSVIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-4-8-17-15-6-5-14(12-18-15)13-19-9-7-16(2,3)20-11-10-19/h5-6,12H,4,7-11,13H2,1-3H3,(H,17,18).
What are the key properties of 5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-propylpyridin-2-amine?
5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-propylpyridin-2-amine has a molecular weight of 293.48 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-propylpyridin-2-amine is sourced from PubChem (CID 107459113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).