N-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,4-dithiepan-6-amine

C12H21N3OS2 — CID 95189956

IUPACN-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,4-dithiepan-6-amine
SMILESCOC[C@H](NC1CSCCSC1)c1ccnn1C
InChIInChI=1S/C12H21N3OS2/c1-15-12(3-4-13-15)11(7-16-2)14-10-8-17-5-6-18-9-10/h3-4,10-11,14H,5-9H2,1-2H3/t11-/m0/s1
InChIKeyJXEMVLATJZYOKG-NSHDSACASA-N
MW287.45 g/mol
LogP1.55
Rot. Bonds5

About N-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,4-dithiepan-6-amine

N-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,4-dithiepan-6-amine (PubChem CID 95189956) has the molecular formula C12H21N3OS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is N-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,4-dithiepan-6-amine
PubChem CID95189956
Molecular FormulaC12H21N3OS2
Molecular Weight287.45 g/mol
Exact Mass287.11
IUPAC NameN-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,4-dithiepan-6-amine
SMILESCOC[C@H](NC1CSCCSC1)c1ccnn1C
InChIInChI=1S/C12H21N3OS2/c1-15-12(3-4-13-15)11(7-16-2)14-10-8-17-5-6-18-9-10/h3-4,10-11,14H,5-9H2,1-2H3/t11-/m0/s1
InChIKeyJXEMVLATJZYOKG-NSHDSACASA-N
XLogP1.55
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,4-dithiepan-6-amine?
The IUPAC name of N-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,4-dithiepan-6-amine (CID 95189956) is N-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,4-dithiepan-6-amine.
What is the SMILES notation for N-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,4-dithiepan-6-amine?
The canonical SMILES for N-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,4-dithiepan-6-amine is COC[C@H](NC1CSCCSC1)c1ccnn1C.
What is the InChIKey of N-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,4-dithiepan-6-amine?
The InChIKey is JXEMVLATJZYOKG-NSHDSACASA-N. The full InChI is InChI=1S/C12H21N3OS2/c1-15-12(3-4-13-15)11(7-16-2)14-10-8-17-5-6-18-9-10/h3-4,10-11,14H,5-9H2,1-2H3/t11-/m0/s1.
What are the key properties of N-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,4-dithiepan-6-amine?
N-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,4-dithiepan-6-amine has a molecular weight of 287.45 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,4-dithiepan-6-amine is sourced from PubChem (CID 95189956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).