N-[2-[2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]phenoxy]ethyl]-N-methylpyridin-2-amine

C20H22Cl2N4O2S — CID 139827986

IUPACN-[2-[2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]phenoxy]ethyl]-N-methylpyridin-2-amine
SMILESCOCn1c(SCc2ccccc2OCCN(C)c2ccccn2)nc(Cl)c1Cl
InChIInChI=1S/C20H22Cl2N4O2S/c1-25(17-9-5-6-10-23-17)11-12-28-16-8-4-3-7-15(16)13-29-20-24-18(21)19(22)26(20)14-27-2/h3-10H,11-14H2,1-2H3
InChIKeyBCWDBMFTLIWYFJ-UHFFFAOYSA-N
MW453.40 g/mol
LogP5.00
Rot. Bonds10

About N-[2-[2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]phenoxy]ethyl]-N-methylpyridin-2-amine

N-[2-[2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]phenoxy]ethyl]-N-methylpyridin-2-amine (PubChem CID 139827986) has the molecular formula C20H22Cl2N4O2S and a molecular weight of 453.40 g/mol. Its IUPAC name is N-[2-[2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]phenoxy]ethyl]-N-methylpyridin-2-amine.

Molecular Properties

Compound NameN-[2-[2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]phenoxy]ethyl]-N-methylpyridin-2-amine
PubChem CID139827986
Molecular FormulaC20H22Cl2N4O2S
Molecular Weight453.40 g/mol
Exact Mass452.08
IUPAC NameN-[2-[2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]phenoxy]ethyl]-N-methylpyridin-2-amine
SMILESCOCn1c(SCc2ccccc2OCCN(C)c2ccccn2)nc(Cl)c1Cl
InChIInChI=1S/C20H22Cl2N4O2S/c1-25(17-9-5-6-10-23-17)11-12-28-16-8-4-3-7-15(16)13-29-20-24-18(21)19(22)26(20)14-27-2/h3-10H,11-14H2,1-2H3
InChIKeyBCWDBMFTLIWYFJ-UHFFFAOYSA-N
XLogP5.00
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]phenoxy]ethyl]-N-methylpyridin-2-amine?
The IUPAC name of N-[2-[2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]phenoxy]ethyl]-N-methylpyridin-2-amine (CID 139827986) is N-[2-[2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]phenoxy]ethyl]-N-methylpyridin-2-amine.
What is the SMILES notation for N-[2-[2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]phenoxy]ethyl]-N-methylpyridin-2-amine?
The canonical SMILES for N-[2-[2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]phenoxy]ethyl]-N-methylpyridin-2-amine is COCn1c(SCc2ccccc2OCCN(C)c2ccccn2)nc(Cl)c1Cl.
What is the InChIKey of N-[2-[2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]phenoxy]ethyl]-N-methylpyridin-2-amine?
The InChIKey is BCWDBMFTLIWYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O2S/c1-25(17-9-5-6-10-23-17)11-12-28-16-8-4-3-7-15(16)13-29-20-24-18(21)19(22)26(20)14-27-2/h3-10H,11-14H2,1-2H3.
What are the key properties of N-[2-[2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]phenoxy]ethyl]-N-methylpyridin-2-amine?
N-[2-[2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]phenoxy]ethyl]-N-methylpyridin-2-amine has a molecular weight of 453.40 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]phenoxy]ethyl]-N-methylpyridin-2-amine is sourced from PubChem (CID 139827986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).