4-[(4-methoxy-2-pyridinyl)methyl]-1,4-thiazepane

C12H18N2OS — CID 75503314

IUPAC4-[(4-methoxy-2-pyridinyl)methyl]-1,4-thiazepane
SMILESCOc1ccnc(CN2CCCSCC2)c1
InChIInChI=1S/C12H18N2OS/c1-15-12-3-4-13-11(9-12)10-14-5-2-7-16-8-6-14/h3-4,9H,2,5-8,10H2,1H3
InChIKeyTZGHHHJYIJXXOU-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.03
Rot. Bonds3

About 4-[(4-methoxy-2-pyridinyl)methyl]-1,4-thiazepane

4-[(4-methoxy-2-pyridinyl)methyl]-1,4-thiazepane (PubChem CID 75503314) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 4-[(4-methoxy-2-pyridinyl)methyl]-1,4-thiazepane.

Molecular Properties

Compound Name4-[(4-methoxy-2-pyridinyl)methyl]-1,4-thiazepane
PubChem CID75503314
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name4-[(4-methoxy-2-pyridinyl)methyl]-1,4-thiazepane
SMILESCOc1ccnc(CN2CCCSCC2)c1
InChIInChI=1S/C12H18N2OS/c1-15-12-3-4-13-11(9-12)10-14-5-2-7-16-8-6-14/h3-4,9H,2,5-8,10H2,1H3
InChIKeyTZGHHHJYIJXXOU-UHFFFAOYSA-N
XLogP2.03
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-2-pyridinyl)methyl]-1,4-thiazepane?
The IUPAC name of 4-[(4-methoxy-2-pyridinyl)methyl]-1,4-thiazepane (CID 75503314) is 4-[(4-methoxy-2-pyridinyl)methyl]-1,4-thiazepane.
What is the SMILES notation for 4-[(4-methoxy-2-pyridinyl)methyl]-1,4-thiazepane?
The canonical SMILES for 4-[(4-methoxy-2-pyridinyl)methyl]-1,4-thiazepane is COc1ccnc(CN2CCCSCC2)c1.
What is the InChIKey of 4-[(4-methoxy-2-pyridinyl)methyl]-1,4-thiazepane?
The InChIKey is TZGHHHJYIJXXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-15-12-3-4-13-11(9-12)10-14-5-2-7-16-8-6-14/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 4-[(4-methoxy-2-pyridinyl)methyl]-1,4-thiazepane?
4-[(4-methoxy-2-pyridinyl)methyl]-1,4-thiazepane has a molecular weight of 238.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-2-pyridinyl)methyl]-1,4-thiazepane is sourced from PubChem (CID 75503314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).