4-(2-methylphenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide

C27H26N2O2S — CID 108762394

IUPAC4-(2-methylphenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide
SMILESCc1ccccc1OCCCC(=O)NCc1ccc(-c2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C27H26N2O2S/c1-20-8-5-6-11-25(20)31-17-7-12-26(30)28-18-21-13-15-23(16-14-21)27-29-24(19-32-27)22-9-3-2-4-10-22/h2-6,8-11,13-16,19H,7,12,17-18H2,1H3,(H,28,30)
InChIKeyPBUIBPVVWPTISM-UHFFFAOYSA-N
MW442.58 g/mol
LogP6.26
Rot. Bonds9

About 4-(2-methylphenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide

4-(2-methylphenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide (PubChem CID 108762394) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is 4-(2-methylphenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(2-methylphenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide
PubChem CID108762394
Molecular FormulaC27H26N2O2S
Molecular Weight442.58 g/mol
Exact Mass442.17
IUPAC Name4-(2-methylphenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide
SMILESCc1ccccc1OCCCC(=O)NCc1ccc(-c2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C27H26N2O2S/c1-20-8-5-6-11-25(20)31-17-7-12-26(30)28-18-21-13-15-23(16-14-21)27-29-24(19-32-27)22-9-3-2-4-10-22/h2-6,8-11,13-16,19H,7,12,17-18H2,1H3,(H,28,30)
InChIKeyPBUIBPVVWPTISM-UHFFFAOYSA-N
XLogP6.26
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]propanamide
CID 108802336
N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pentanamide
CID 108738364
2-methoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 108739717
N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-phenylpropanamide
CID 108738477
2-phenoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 108739624
4-(2-methylphenoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 108760280
4-(2-methylphenoxy)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 108751389
2,6-dimethoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 108762322
N'-(4-fluorophenyl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanediamide
CID 108762347
2-methoxy-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]acetamide
CID 108738461
butyl N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate
CID 108739666
3-(1,3-dioxoisoindol-2-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]propanamide
CID 108762342

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide?
The IUPAC name of 4-(2-methylphenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide (CID 108762394) is 4-(2-methylphenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(2-methylphenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(2-methylphenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide is Cc1ccccc1OCCCC(=O)NCc1ccc(-c2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of 4-(2-methylphenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide?
The InChIKey is PBUIBPVVWPTISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-20-8-5-6-11-25(20)31-17-7-12-26(30)28-18-21-13-15-23(16-14-21)27-29-24(19-32-27)22-9-3-2-4-10-22/h2-6,8-11,13-16,19H,7,12,17-18H2,1H3,(H,28,30).
What are the key properties of 4-(2-methylphenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide?
4-(2-methylphenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide has a molecular weight of 442.58 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide is sourced from PubChem (CID 108762394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).