N-[3-(1-phenylethoxy)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

C22H24N2O2S2 — CID 46550057

IUPACN-[3-(1-phenylethoxy)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESCC(OCCCNC(=O)c1ccccc1SCc1cscn1)c1ccccc1
InChIInChI=1S/C22H24N2O2S2/c1-17(18-8-3-2-4-9-18)26-13-7-12-23-22(25)20-10-5-6-11-21(20)28-15-19-14-27-16-24-19/h2-6,8-11,14,16-17H,7,12-13,15H2,1H3,(H,23,25)
InChIKeyHBHBVNKNSYHDCL-UHFFFAOYSA-N
MW412.58 g/mol
LogP5.33
Rot. Bonds10

About N-[3-(1-phenylethoxy)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

N-[3-(1-phenylethoxy)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (PubChem CID 46550057) has the molecular formula C22H24N2O2S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-[3-(1-phenylethoxy)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[3-(1-phenylethoxy)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
PubChem CID46550057
Molecular FormulaC22H24N2O2S2
Molecular Weight412.58 g/mol
Exact Mass412.13
IUPAC NameN-[3-(1-phenylethoxy)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESCC(OCCCNC(=O)c1ccccc1SCc1cscn1)c1ccccc1
InChIInChI=1S/C22H24N2O2S2/c1-17(18-8-3-2-4-9-18)26-13-7-12-23-22(25)20-10-5-6-11-21(20)28-15-19-14-27-16-24-19/h2-6,8-11,14,16-17H,7,12-13,15H2,1H3,(H,23,25)
InChIKeyHBHBVNKNSYHDCL-UHFFFAOYSA-N
XLogP5.33
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)-2-phenylethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 47021185
N-[2-(2-methoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 36653546
N-[2-(4-butoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 55797013
N-[3-(1-phenylethoxy)propyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55556542
N-[2-(diethylamino)-2-phenylethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 46548406
2-iodo-N-[3-(1-phenylethoxy)propyl]benzamide
CID 55483787
2-(1,3-thiazol-4-ylmethylsulfanyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 55522659
N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 46456480
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 46407451
N-[(3-methylphenyl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 33283315
2,3-dichloro-N-[3-(1-phenylethoxy)propyl]benzamide
CID 75866116
N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 97013879

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-phenylethoxy)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[3-(1-phenylethoxy)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (CID 46550057) is N-[3-(1-phenylethoxy)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[3-(1-phenylethoxy)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[3-(1-phenylethoxy)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is CC(OCCCNC(=O)c1ccccc1SCc1cscn1)c1ccccc1.
What is the InChIKey of N-[3-(1-phenylethoxy)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The InChIKey is HBHBVNKNSYHDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S2/c1-17(18-8-3-2-4-9-18)26-13-7-12-23-22(25)20-10-5-6-11-21(20)28-15-19-14-27-16-24-19/h2-6,8-11,14,16-17H,7,12-13,15H2,1H3,(H,23,25).
What are the key properties of N-[3-(1-phenylethoxy)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
N-[3-(1-phenylethoxy)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide has a molecular weight of 412.58 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-phenylethoxy)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 46550057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).