4-[(5-chloropyrazin-2-yl)methyl]-7,7-dimethyl-1,4-thiazepane

C12H18ClN3S — CID 107454427

IUPAC4-[(5-chloropyrazin-2-yl)methyl]-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(Cc2cnc(Cl)cn2)CCS1
InChIInChI=1S/C12H18ClN3S/c1-12(2)3-4-16(5-6-17-12)9-10-7-15-11(13)8-14-10/h7-8H,3-6,9H2,1-2H3
InChIKeyUNQMHNUPNGJBFY-UHFFFAOYSA-N
MW271.82 g/mol
LogP2.85
Rot. Bonds2

About 4-[(5-chloropyrazin-2-yl)methyl]-7,7-dimethyl-1,4-thiazepane

4-[(5-chloropyrazin-2-yl)methyl]-7,7-dimethyl-1,4-thiazepane (PubChem CID 107454427) has the molecular formula C12H18ClN3S and a molecular weight of 271.82 g/mol. Its IUPAC name is 4-[(5-chloropyrazin-2-yl)methyl]-7,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[(5-chloropyrazin-2-yl)methyl]-7,7-dimethyl-1,4-thiazepane
PubChem CID107454427
Molecular FormulaC12H18ClN3S
Molecular Weight271.82 g/mol
Exact Mass271.09
IUPAC Name4-[(5-chloropyrazin-2-yl)methyl]-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(Cc2cnc(Cl)cn2)CCS1
InChIInChI=1S/C12H18ClN3S/c1-12(2)3-4-16(5-6-17-12)9-10-7-15-11(13)8-14-10/h7-8H,3-6,9H2,1-2H3
InChIKeyUNQMHNUPNGJBFY-UHFFFAOYSA-N
XLogP2.85
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.82
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloropyrazin-2-yl)methyl]-7,7-dimethyl-1,4-thiazepane?
The IUPAC name of 4-[(5-chloropyrazin-2-yl)methyl]-7,7-dimethyl-1,4-thiazepane (CID 107454427) is 4-[(5-chloropyrazin-2-yl)methyl]-7,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 4-[(5-chloropyrazin-2-yl)methyl]-7,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 4-[(5-chloropyrazin-2-yl)methyl]-7,7-dimethyl-1,4-thiazepane is CC1(C)CCN(Cc2cnc(Cl)cn2)CCS1.
What is the InChIKey of 4-[(5-chloropyrazin-2-yl)methyl]-7,7-dimethyl-1,4-thiazepane?
The InChIKey is UNQMHNUPNGJBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3S/c1-12(2)3-4-16(5-6-17-12)9-10-7-15-11(13)8-14-10/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 4-[(5-chloropyrazin-2-yl)methyl]-7,7-dimethyl-1,4-thiazepane?
4-[(5-chloropyrazin-2-yl)methyl]-7,7-dimethyl-1,4-thiazepane has a molecular weight of 271.82 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloropyrazin-2-yl)methyl]-7,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 107454427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).