2-methyl-4-[4-(5-phenoxypentoxy)phenyl]-5-propan-2-yl-1,3-thiazole

C24H29NO2S — CID 91079540

IUPAC2-methyl-4-[4-(5-phenoxypentoxy)phenyl]-5-propan-2-yl-1,3-thiazole
SMILESCc1nc(-c2ccc(OCCCCCOc3ccccc3)cc2)c(C(C)C)s1
InChIInChI=1S/C24H29NO2S/c1-18(2)24-23(25-19(3)28-24)20-12-14-22(15-13-20)27-17-9-5-8-16-26-21-10-6-4-7-11-21/h4,6-7,10-15,18H,5,8-9,16-17H2,1-3H3
InChIKeyXDFACLWPICKQHL-UHFFFAOYSA-N
MW395.57 g/mol
LogP6.87
Rot. Bonds10

About 2-methyl-4-[4-(5-phenoxypentoxy)phenyl]-5-propan-2-yl-1,3-thiazole

2-methyl-4-[4-(5-phenoxypentoxy)phenyl]-5-propan-2-yl-1,3-thiazole (PubChem CID 91079540) has the molecular formula C24H29NO2S and a molecular weight of 395.57 g/mol. Its IUPAC name is 2-methyl-4-[4-(5-phenoxypentoxy)phenyl]-5-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[4-(5-phenoxypentoxy)phenyl]-5-propan-2-yl-1,3-thiazole
PubChem CID91079540
Molecular FormulaC24H29NO2S
Molecular Weight395.57 g/mol
Exact Mass395.19
IUPAC Name2-methyl-4-[4-(5-phenoxypentoxy)phenyl]-5-propan-2-yl-1,3-thiazole
SMILESCc1nc(-c2ccc(OCCCCCOc3ccccc3)cc2)c(C(C)C)s1
InChIInChI=1S/C24H29NO2S/c1-18(2)24-23(25-19(3)28-24)20-12-14-22(15-13-20)27-17-9-5-8-16-26-21-10-6-4-7-11-21/h4,6-7,10-15,18H,5,8-9,16-17H2,1-3H3
InChIKeyXDFACLWPICKQHL-UHFFFAOYSA-N
XLogP6.87
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N-oxobenzenecarboximidamide
CID 87501248
ethanesulfonic acid;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide
CID 25104254
N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-3-ium-4-yl)phenoxy]pentoxy]benzenecarboximidamide;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide;methane
CID 172986655
N'-hydroxy-4-[2-[2-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethoxy]benzenecarboximidamide
CID 44628260
2-methyl-5-phenoxy-4-phenyl-1,3-thiazole
CID 154105354
2-(4-octoxyphenyl)-4,5-diphenyl-1H-imidazole
CID 4148530
N-[2-[4-[4-[5-(2-cyanophenoxy)pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide
CID 174643558
1-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanamine
CID 82542174
N-(2-methylpropyl)-4-phenyl-5-propan-2-yl-1,3-thiazol-2-amine
CID 63470536
4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 25182841
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
N-[2-[4-[4-[5-[2-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide
CID 24760798

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(5-phenoxypentoxy)phenyl]-5-propan-2-yl-1,3-thiazole?
The IUPAC name of 2-methyl-4-[4-(5-phenoxypentoxy)phenyl]-5-propan-2-yl-1,3-thiazole (CID 91079540) is 2-methyl-4-[4-(5-phenoxypentoxy)phenyl]-5-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[4-(5-phenoxypentoxy)phenyl]-5-propan-2-yl-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[4-(5-phenoxypentoxy)phenyl]-5-propan-2-yl-1,3-thiazole is Cc1nc(-c2ccc(OCCCCCOc3ccccc3)cc2)c(C(C)C)s1.
What is the InChIKey of 2-methyl-4-[4-(5-phenoxypentoxy)phenyl]-5-propan-2-yl-1,3-thiazole?
The InChIKey is XDFACLWPICKQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2S/c1-18(2)24-23(25-19(3)28-24)20-12-14-22(15-13-20)27-17-9-5-8-16-26-21-10-6-4-7-11-21/h4,6-7,10-15,18H,5,8-9,16-17H2,1-3H3.
What are the key properties of 2-methyl-4-[4-(5-phenoxypentoxy)phenyl]-5-propan-2-yl-1,3-thiazole?
2-methyl-4-[4-(5-phenoxypentoxy)phenyl]-5-propan-2-yl-1,3-thiazole has a molecular weight of 395.57 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(5-phenoxypentoxy)phenyl]-5-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 91079540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).