3-[2-[4-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide

C30H31N3O4S — CID 53308115

IUPAC3-[2-[4-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide
SMILESCOCCCOc1cc(CCc2ccc(N(C(C)=O)c3ccccc3)cc2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C30H31N3O4S/c1-22(34)33(26-7-4-3-5-8-26)27-13-11-23(12-14-27)9-10-24-19-25(29(35)32-30-31-15-18-38-30)21-28(20-24)37-17-6-16-36-2/h3-5,7-8,11-15,18-21H,6,9-10,16-17H2,1-2H3,(H,31,32,35)
InChIKeyOWQMDTYLDVMREV-UHFFFAOYSA-N
MW529.66 g/mol
LogP6.28
Rot. Bonds12

About 3-[2-[4-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide

3-[2-[4-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 53308115) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is 3-[2-[4-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[2-[4-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide
PubChem CID53308115
Molecular FormulaC30H31N3O4S
Molecular Weight529.66 g/mol
Exact Mass529.20
IUPAC Name3-[2-[4-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide
SMILESCOCCCOc1cc(CCc2ccc(N(C(C)=O)c3ccccc3)cc2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C30H31N3O4S/c1-22(34)33(26-7-4-3-5-8-26)27-13-11-23(12-14-27)9-10-24-19-25(29(35)32-30-31-15-18-38-30)21-28(20-24)37-17-6-16-36-2/h3-5,7-8,11-15,18-21H,6,9-10,16-17H2,1-2H3,(H,31,32,35)
InChIKeyOWQMDTYLDVMREV-UHFFFAOYSA-N
XLogP6.28
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 53307951
3-[2-[2-(methanesulfonamido)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 53307866
3-[2-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide
CID 87349662
4-(2-phenylethoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 4956346
3-(3-methoxypropoxy)-5-[(E)-2-(2-nitrophenyl)ethenyl]-N-(1,3-thiazol-2-yl)benzamide
CID 53308260
3-[2-(4-methoxyphenyl)ethyl]-5-(3-methoxypropoxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 53307680
N-(1,3-thiazol-2-yl)benzamide;hydrochloride
CID 141066064
3,5-dimethoxy-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 17361080
3-ethoxy-4-(2-phenoxyethoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 2472295
3-(2-methylprop-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 6473256
3-methyl-4-(3-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzamide
CID 175248146
3,5-dimethoxy-N-(3-methoxypropyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 5215660

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[2-[4-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide (CID 53308115) is 3-[2-[4-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[2-[4-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[2-[4-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide is COCCCOc1cc(CCc2ccc(N(C(C)=O)c3ccccc3)cc2)cc(C(=O)Nc2nccs2)c1.
What is the InChIKey of 3-[2-[4-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is OWQMDTYLDVMREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-22(34)33(26-7-4-3-5-8-26)27-13-11-23(12-14-27)9-10-24-19-25(29(35)32-30-31-15-18-38-30)21-28(20-24)37-17-6-16-36-2/h3-5,7-8,11-15,18-21H,6,9-10,16-17H2,1-2H3,(H,31,32,35).
What are the key properties of 3-[2-[4-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide?
3-[2-[4-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 529.66 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 53308115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).