N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide

C24H27ClN2O2S — CID 3410900

IUPACN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1
InChIInChI=1S/C24H27ClN2O2S/c1-2-3-4-5-6-14-29-21-12-10-19(11-13-21)23(28)27-24-26-17-22(30-24)16-18-8-7-9-20(25)15-18/h7-13,15,17H,2-6,14,16H2,1H3,(H,26,27,28)
InChIKeyQYVICCGANNMSNB-UHFFFAOYSA-N
MW443.01 g/mol
LogP6.99
Rot. Bonds11

About N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide (PubChem CID 3410900) has the molecular formula C24H27ClN2O2S and a molecular weight of 443.01 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide
PubChem CID3410900
Molecular FormulaC24H27ClN2O2S
Molecular Weight443.01 g/mol
Exact Mass442.15
IUPAC NameN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1
InChIInChI=1S/C24H27ClN2O2S/c1-2-3-4-5-6-14-29-21-12-10-19(11-13-21)23(28)27-24-26-17-22(30-24)16-18-8-7-9-20(25)15-18/h7-13,15,17H,2-6,14,16H2,1H3,(H,26,27,28)
InChIKeyQYVICCGANNMSNB-UHFFFAOYSA-N
XLogP6.99
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.01
LogP ≤ 56.99
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

N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide
CID 3928165
N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide
CID 4591087
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-methylphenoxy)benzamide
CID 16651082
4-hexoxy-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 5196825
N-(5-benzyl-1,3-thiazol-2-yl)-4-propoxybenzamide
CID 4270963
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide
CID 3608845
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(methoxymethyl)benzamide
CID 42353300
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 33202259
N-(3-chlorophenyl)-4-pentoxybenzamide
CID 4934948
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-phenylmethoxybenzamide
CID 3974923
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 18836139
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 86974494

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide?
The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide (CID 3410900) is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide?
The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide is CCCCCCCOc1ccc(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1.
What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide?
The InChIKey is QYVICCGANNMSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O2S/c1-2-3-4-5-6-14-29-21-12-10-19(11-13-21)23(28)27-24-26-17-22(30-24)16-18-8-7-9-20(25)15-18/h7-13,15,17H,2-6,14,16H2,1H3,(H,26,27,28).
What are the key properties of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide?
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide has a molecular weight of 443.01 g/mol, XLogP of 6.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide is sourced from PubChem (CID 3410900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).