4-[[4-[(2S,3R)-4-[3,4-bis[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2,3-dimethylbutyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenoxy]methyl]-2-methyl-1,3-thiazole

C38H42N4O4S4 — CID 59159875

IUPAC4-[[4-[(2S,3R)-4-[3,4-bis[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2,3-dimethylbutyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenoxy]methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(COc2ccc(C[C@@H](C)[C@@H](C)Cc3ccc(OCc4csc(C)n4)c(OCc4csc(C)n4)c3)cc2OCc2csc(C)n2)cs1
InChIInChI=1S/C38H42N4O4S4/c1-23(11-29-7-9-35(43-15-31-19-47-25(3)39-31)37(13-29)45-17-33-21-49-27(5)41-33)24(2)12-30-8-10-36(44-16-32-20-48-26(4)40-32)38(14-30)46-18-34-22-50-28(6)42-34/h7-10,13-14,19-24H,11-12,15-18H2,1-6H3/t23-,24+
InChIKeyLDFYTAHPKMQQKY-PSWAGMNNSA-N
MW747.05 g/mol
LogP10.12
Rot. Bonds17

About 4-[[4-[(2S,3R)-4-[3,4-bis[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2,3-dimethylbutyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenoxy]methyl]-2-methyl-1,3-thiazole

4-[[4-[(2S,3R)-4-[3,4-bis[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2,3-dimethylbutyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenoxy]methyl]-2-methyl-1,3-thiazole (PubChem CID 59159875) has the molecular formula C38H42N4O4S4 and a molecular weight of 747.05 g/mol. Its IUPAC name is 4-[[4-[(2S,3R)-4-[3,4-bis[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2,3-dimethylbutyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenoxy]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-[(2S,3R)-4-[3,4-bis[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2,3-dimethylbutyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenoxy]methyl]-2-methyl-1,3-thiazole
PubChem CID59159875
Molecular FormulaC38H42N4O4S4
Molecular Weight747.05 g/mol
Exact Mass746.21
IUPAC Name4-[[4-[(2S,3R)-4-[3,4-bis[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2,3-dimethylbutyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenoxy]methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(COc2ccc(C[C@@H](C)[C@@H](C)Cc3ccc(OCc4csc(C)n4)c(OCc4csc(C)n4)c3)cc2OCc2csc(C)n2)cs1
InChIInChI=1S/C38H42N4O4S4/c1-23(11-29-7-9-35(43-15-31-19-47-25(3)39-31)37(13-29)45-17-33-21-49-27(5)41-33)24(2)12-30-8-10-36(44-16-32-20-48-26(4)40-32)38(14-30)46-18-34-22-50-28(6)42-34/h7-10,13-14,19-24H,11-12,15-18H2,1-6H3/t23-,24+
InChIKeyLDFYTAHPKMQQKY-PSWAGMNNSA-N
XLogP10.12
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.05
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4-[[4-[(2S,3R)-4-[3,4-bis[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2,3-dimethylbutyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenoxy]methyl]-2-methyl-1,3-thiazole with MolForge

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Related Compounds

[3-ethoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 60880178
2-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanamine
CID 54930722
[3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 107686349
1-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanol
CID 43503813
N-[[3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
CID 107687734
(1R)-1-[4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanol
CID 55245155
4-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2-methyl-1,3-thiazole
CID 107691593
1-[5-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanamine
CID 62370180
N-[[5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
CID 63326875
2-methyl-4-[(2-methylphenoxy)methyl]-1,3-thiazole
CID 60645457
6-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridine-2-carbaldehyde
CID 79035489
3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
CID 2446566

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2S,3R)-4-[3,4-bis[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2,3-dimethylbutyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenoxy]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[4-[(2S,3R)-4-[3,4-bis[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2,3-dimethylbutyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenoxy]methyl]-2-methyl-1,3-thiazole (CID 59159875) is 4-[[4-[(2S,3R)-4-[3,4-bis[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2,3-dimethylbutyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenoxy]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-[(2S,3R)-4-[3,4-bis[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2,3-dimethylbutyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenoxy]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[4-[(2S,3R)-4-[3,4-bis[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2,3-dimethylbutyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenoxy]methyl]-2-methyl-1,3-thiazole is Cc1nc(COc2ccc(C[C@@H](C)[C@@H](C)Cc3ccc(OCc4csc(C)n4)c(OCc4csc(C)n4)c3)cc2OCc2csc(C)n2)cs1.
What is the InChIKey of 4-[[4-[(2S,3R)-4-[3,4-bis[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2,3-dimethylbutyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenoxy]methyl]-2-methyl-1,3-thiazole?
The InChIKey is LDFYTAHPKMQQKY-PSWAGMNNSA-N. The full InChI is InChI=1S/C38H42N4O4S4/c1-23(11-29-7-9-35(43-15-31-19-47-25(3)39-31)37(13-29)45-17-33-21-49-27(5)41-33)24(2)12-30-8-10-36(44-16-32-20-48-26(4)40-32)38(14-30)46-18-34-22-50-28(6)42-34/h7-10,13-14,19-24H,11-12,15-18H2,1-6H3/t23-,24+.
What are the key properties of 4-[[4-[(2S,3R)-4-[3,4-bis[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2,3-dimethylbutyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenoxy]methyl]-2-methyl-1,3-thiazole?
4-[[4-[(2S,3R)-4-[3,4-bis[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2,3-dimethylbutyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenoxy]methyl]-2-methyl-1,3-thiazole has a molecular weight of 747.05 g/mol, XLogP of 10.12, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2S,3R)-4-[3,4-bis[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2,3-dimethylbutyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenoxy]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 59159875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).