4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(5-methyltetrazol-2-yl)phenoxy]methyl]-1,3-thiazole;4-(5-methyltetrazol-2-yl)phenol

C48H55ClN14O4S2 — CID 161474031

IUPAC4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(5-methyltetrazol-2-yl)phenoxy]methyl]-1,3-thiazole;4-(5-methyltetrazol-2-yl)phenol
SMILESCCc1cnc(OC2CCC(c3nc(CCl)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(-n5nnc(C)n5)cc4)cs3)CC2)nc1.Cc1nnn(-c2ccc(O)cc2)n1
InChIInChI=1S/C24H27N7O2S.C16H20ClN3OS.C8H8N4O/c1-3-17-12-25-24(26-13-17)33-22-8-4-18(5-9-22)23-27-19(15-34-23)14-32-21-10-6-20(7-11-21)31-29-16(2)28-30-31;1-2-11-8-18-16(19-9-11)21-14-5-3-12(4-6-14)15-20-13(7-17)10-22-15;1-6-9-11-12(10-6)7-2-4-8(13)5-3-7/h6-7,10-13,15,18,22H,3-5,8-9,14H2,1-2H3;8-10,12,14H,2-7H2,1H3;2-5,13H,1H3
InChIKeyWDLZRLRLKYMAET-UHFFFAOYSA-N
MW991.65 g/mol
LogP9.48
Rot. Bonds14

About 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(5-methyltetrazol-2-yl)phenoxy]methyl]-1,3-thiazole;4-(5-methyltetrazol-2-yl)phenol

4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(5-methyltetrazol-2-yl)phenoxy]methyl]-1,3-thiazole;4-(5-methyltetrazol-2-yl)phenol (PubChem CID 161474031) has the molecular formula C48H55ClN14O4S2 and a molecular weight of 991.65 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(5-methyltetrazol-2-yl)phenoxy]methyl]-1,3-thiazole;4-(5-methyltetrazol-2-yl)phenol.

Molecular Properties

Compound Name4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(5-methyltetrazol-2-yl)phenoxy]methyl]-1,3-thiazole;4-(5-methyltetrazol-2-yl)phenol
PubChem CID161474031
Molecular FormulaC48H55ClN14O4S2
Molecular Weight991.65 g/mol
Exact Mass990.37
IUPAC Name4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(5-methyltetrazol-2-yl)phenoxy]methyl]-1,3-thiazole;4-(5-methyltetrazol-2-yl)phenol
SMILESCCc1cnc(OC2CCC(c3nc(CCl)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(-n5nnc(C)n5)cc4)cs3)CC2)nc1.Cc1nnn(-c2ccc(O)cc2)n1
InChIInChI=1S/C24H27N7O2S.C16H20ClN3OS.C8H8N4O/c1-3-17-12-25-24(26-13-17)33-22-8-4-18(5-9-22)23-27-19(15-34-23)14-32-21-10-6-20(7-11-21)31-29-16(2)28-30-31;1-2-11-8-18-16(19-9-11)21-14-5-3-12(4-6-14)15-20-13(7-17)10-22-15;1-6-9-11-12(10-6)7-2-4-8(13)5-3-7/h6-7,10-13,15,18,22H,3-5,8-9,14H2,1-2H3;8-10,12,14H,2-7H2,1H3;2-5,13H,1H3
InChIKeyWDLZRLRLKYMAET-UHFFFAOYSA-N
XLogP9.48
TPSA212.46 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.65
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(5-methyltetrazol-2-yl)phenoxy]methyl]-1,3-thiazole;4-(5-methyltetrazol-2-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(5-methyltetrazol-2-yl)phenoxy]methyl]-1,3-thiazole;4-(5-methyltetrazol-2-yl)phenol?
The IUPAC name of 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(5-methyltetrazol-2-yl)phenoxy]methyl]-1,3-thiazole;4-(5-methyltetrazol-2-yl)phenol (CID 161474031) is 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(5-methyltetrazol-2-yl)phenoxy]methyl]-1,3-thiazole;4-(5-methyltetrazol-2-yl)phenol.
What is the SMILES notation for 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(5-methyltetrazol-2-yl)phenoxy]methyl]-1,3-thiazole;4-(5-methyltetrazol-2-yl)phenol?
The canonical SMILES for 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(5-methyltetrazol-2-yl)phenoxy]methyl]-1,3-thiazole;4-(5-methyltetrazol-2-yl)phenol is CCc1cnc(OC2CCC(c3nc(CCl)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(-n5nnc(C)n5)cc4)cs3)CC2)nc1.Cc1nnn(-c2ccc(O)cc2)n1.
What is the InChIKey of 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(5-methyltetrazol-2-yl)phenoxy]methyl]-1,3-thiazole;4-(5-methyltetrazol-2-yl)phenol?
The InChIKey is WDLZRLRLKYMAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2S.C16H20ClN3OS.C8H8N4O/c1-3-17-12-25-24(26-13-17)33-22-8-4-18(5-9-22)23-27-19(15-34-23)14-32-21-10-6-20(7-11-21)31-29-16(2)28-30-31;1-2-11-8-18-16(19-9-11)21-14-5-3-12(4-6-14)15-20-13(7-17)10-22-15;1-6-9-11-12(10-6)7-2-4-8(13)5-3-7/h6-7,10-13,15,18,22H,3-5,8-9,14H2,1-2H3;8-10,12,14H,2-7H2,1H3;2-5,13H,1H3.
What are the key properties of 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(5-methyltetrazol-2-yl)phenoxy]methyl]-1,3-thiazole;4-(5-methyltetrazol-2-yl)phenol?
4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(5-methyltetrazol-2-yl)phenoxy]methyl]-1,3-thiazole;4-(5-methyltetrazol-2-yl)phenol has a molecular weight of 991.65 g/mol, XLogP of 9.48, 14 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(5-methyltetrazol-2-yl)phenoxy]methyl]-1,3-thiazole;4-(5-methyltetrazol-2-yl)phenol is sourced from PubChem (CID 161474031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).