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

C48H55ClN14O4S2 — CID 157374496

IUPAC4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[2-methyl-4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-methyl-4-(tetrazol-1-yl)phenol
SMILESCCc1cnc(OC2CCC(c3nc(CCl)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(-n5cnnn5)cc4C)cs3)CC2)nc1.Cc1cc(-n2cnnn2)ccc1O
InChIInChI=1S/C24H27N7O2S.C16H20ClN3OS.C8H8N4O/c1-3-17-11-25-24(26-12-17)33-21-7-4-18(5-8-21)23-28-19(14-34-23)13-32-22-9-6-20(10-16(22)2)31-15-27-29-30-31;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;1-6-4-7(2-3-8(6)13)12-5-9-10-11-12/h6,9-12,14-15,18,21H,3-5,7-8,13H2,1-2H3;8-10,12,14H,2-7H2,1H3;2-5,13H,1H3
InChIKeyBKDUTWKXVZCYDY-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-[[2-methyl-4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-methyl-4-(tetrazol-1-yl)phenol

4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[2-methyl-4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-methyl-4-(tetrazol-1-yl)phenol (PubChem CID 157374496) 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-[[2-methyl-4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-methyl-4-(tetrazol-1-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-[[2-methyl-4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-methyl-4-(tetrazol-1-yl)phenol
PubChem CID157374496
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-[[2-methyl-4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-methyl-4-(tetrazol-1-yl)phenol
SMILESCCc1cnc(OC2CCC(c3nc(CCl)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(-n5cnnn5)cc4C)cs3)CC2)nc1.Cc1cc(-n2cnnn2)ccc1O
InChIInChI=1S/C24H27N7O2S.C16H20ClN3OS.C8H8N4O/c1-3-17-11-25-24(26-12-17)33-21-7-4-18(5-8-21)23-28-19(14-34-23)13-32-22-9-6-20(10-16(22)2)31-15-27-29-30-31;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;1-6-4-7(2-3-8(6)13)12-5-9-10-11-12/h6,9-12,14-15,18,21H,3-5,7-8,13H2,1-2H3;8-10,12,14H,2-7H2,1H3;2-5,13H,1H3
InChIKeyBKDUTWKXVZCYDY-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-[[2-methyl-4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-methyl-4-(tetrazol-1-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-[[2-methyl-4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-methyl-4-(tetrazol-1-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-[[2-methyl-4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-methyl-4-(tetrazol-1-yl)phenol (CID 157374496) is 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[2-methyl-4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-methyl-4-(tetrazol-1-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-[[2-methyl-4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-methyl-4-(tetrazol-1-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-[[2-methyl-4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-methyl-4-(tetrazol-1-yl)phenol is CCc1cnc(OC2CCC(c3nc(CCl)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(-n5cnnn5)cc4C)cs3)CC2)nc1.Cc1cc(-n2cnnn2)ccc1O.
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-[[2-methyl-4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-methyl-4-(tetrazol-1-yl)phenol?
The InChIKey is BKDUTWKXVZCYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2S.C16H20ClN3OS.C8H8N4O/c1-3-17-11-25-24(26-12-17)33-21-7-4-18(5-8-21)23-28-19(14-34-23)13-32-22-9-6-20(10-16(22)2)31-15-27-29-30-31;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;1-6-4-7(2-3-8(6)13)12-5-9-10-11-12/h6,9-12,14-15,18,21H,3-5,7-8,13H2,1-2H3;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-[[2-methyl-4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-methyl-4-(tetrazol-1-yl)phenol?
4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[2-methyl-4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-methyl-4-(tetrazol-1-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-[[2-methyl-4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-methyl-4-(tetrazol-1-yl)phenol is sourced from PubChem (CID 157374496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).