4-ethyl-2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-4-methyl-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole

C51H66N6O3S3 — CID 158774322

IUPAC4-ethyl-2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-4-methyl-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole
SMILESCCc1nc(Cc2ccc(OC)cc2)sc1C1CCNCC1.COc1ccc(Cc2nc(C)c(C3CCNCC3)s2)cc1.COc1ccc(Cc2ncc(C3CCNCC3)s2)cc1
InChIInChI=1S/C18H24N2OS.C17H22N2OS.C16H20N2OS/c1-3-16-18(14-8-10-19-11-9-14)22-17(20-16)12-13-4-6-15(21-2)7-5-13;1-12-17(14-7-9-18-10-8-14)21-16(19-12)11-13-3-5-15(20-2)6-4-13;1-19-14-4-2-12(3-5-14)10-16-18-11-15(20-16)13-6-8-17-9-7-13/h4-7,14,19H,3,8-12H2,1-2H3;3-6,14,18H,7-11H2,1-2H3;2-5,11,13,17H,6-10H2,1H3
InChIKeyIQGZKMFCAFIHGM-UHFFFAOYSA-N
MW907.33 g/mol
LogP10.50
Rot. Bonds13

About 4-ethyl-2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-4-methyl-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole

4-ethyl-2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-4-methyl-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole (PubChem CID 158774322) has the molecular formula C51H66N6O3S3 and a molecular weight of 907.33 g/mol. Its IUPAC name is 4-ethyl-2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-4-methyl-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole.

Molecular Properties

Compound Name4-ethyl-2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-4-methyl-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole
PubChem CID158774322
Molecular FormulaC51H66N6O3S3
Molecular Weight907.33 g/mol
Exact Mass906.44
IUPAC Name4-ethyl-2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-4-methyl-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole
SMILESCCc1nc(Cc2ccc(OC)cc2)sc1C1CCNCC1.COc1ccc(Cc2nc(C)c(C3CCNCC3)s2)cc1.COc1ccc(Cc2ncc(C3CCNCC3)s2)cc1
InChIInChI=1S/C18H24N2OS.C17H22N2OS.C16H20N2OS/c1-3-16-18(14-8-10-19-11-9-14)22-17(20-16)12-13-4-6-15(21-2)7-5-13;1-12-17(14-7-9-18-10-8-14)21-16(19-12)11-13-3-5-15(20-2)6-4-13;1-19-14-4-2-12(3-5-14)10-16-18-11-15(20-16)13-6-8-17-9-7-13/h4-7,14,19H,3,8-12H2,1-2H3;3-6,14,18H,7-11H2,1-2H3;2-5,11,13,17H,6-10H2,1H3
InChIKeyIQGZKMFCAFIHGM-UHFFFAOYSA-N
XLogP10.50
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.33
LogP ≤ 510.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-ethyl-2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-4-methyl-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-4-methyl-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole?
The IUPAC name of 4-ethyl-2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-4-methyl-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole (CID 158774322) is 4-ethyl-2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-4-methyl-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole.
What is the SMILES notation for 4-ethyl-2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-4-methyl-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole?
The canonical SMILES for 4-ethyl-2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-4-methyl-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole is CCc1nc(Cc2ccc(OC)cc2)sc1C1CCNCC1.COc1ccc(Cc2nc(C)c(C3CCNCC3)s2)cc1.COc1ccc(Cc2ncc(C3CCNCC3)s2)cc1.
What is the InChIKey of 4-ethyl-2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-4-methyl-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole?
The InChIKey is IQGZKMFCAFIHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS.C17H22N2OS.C16H20N2OS/c1-3-16-18(14-8-10-19-11-9-14)22-17(20-16)12-13-4-6-15(21-2)7-5-13;1-12-17(14-7-9-18-10-8-14)21-16(19-12)11-13-3-5-15(20-2)6-4-13;1-19-14-4-2-12(3-5-14)10-16-18-11-15(20-16)13-6-8-17-9-7-13/h4-7,14,19H,3,8-12H2,1-2H3;3-6,14,18H,7-11H2,1-2H3;2-5,11,13,17H,6-10H2,1H3.
What are the key properties of 4-ethyl-2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-4-methyl-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole?
4-ethyl-2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-4-methyl-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole has a molecular weight of 907.33 g/mol, XLogP of 10.50, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-4-methyl-5-piperidin-4-yl-1,3-thiazole;2-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole is sourced from PubChem (CID 158774322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).