N-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide

C23H26ClN3O2S — CID 168583738

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)c2ccccc2NCc2cnc(Cl)s2)cc1
InChIInChI=1S/C23H26ClN3O2S/c1-23(2,3)16-8-10-17(11-9-16)29-13-12-25-21(28)19-6-4-5-7-20(19)26-14-18-15-27-22(24)30-18/h4-11,15,26H,12-14H2,1-3H3,(H,25,28)
InChIKeyQJNHYBMBQXNMTL-UHFFFAOYSA-N
MW444.00 g/mol
LogP5.51
Rot. Bonds8

About N-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide

N-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide (PubChem CID 168583738) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide
PubChem CID168583738
Molecular FormulaC23H26ClN3O2S
Molecular Weight444.00 g/mol
Exact Mass443.14
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)c2ccccc2NCc2cnc(Cl)s2)cc1
InChIInChI=1S/C23H26ClN3O2S/c1-23(2,3)16-8-10-17(11-9-16)29-13-12-25-21(28)19-6-4-5-7-20(19)26-14-18-15-27-22(24)30-18/h4-11,15,26H,12-14H2,1-3H3,(H,25,28)
InChIKeyQJNHYBMBQXNMTL-UHFFFAOYSA-N
XLogP5.51
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.00
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-propylbenzamide
CID 168579862
N-[2-(4-tert-butylphenoxy)ethyl]-2-chlorobenzamide
CID 27861720
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide
CID 168580254
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone
CID 168580944
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-cyclopropylbenzamide
CID 168579845
N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,2,2-tricyanoethenylamino)benzamide
CID 168607756
N-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide
CID 31308822
3-methylbutyl N-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoyl]amino]carbamate
CID 168581999
dimethyl (E)-2-[2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate
CID 168569984
1-[2-(4-tert-butylphenoxy)ethyl]-3-(2-chlorophenyl)urea
CID 112972893
N-[2-(4-tert-butylphenoxy)ethyl]-2-chloro-6-fluorobenzamide
CID 39952297
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-(2-methoxyethyl)-3-methylbenzamide
CID 168583889

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide (CID 168583738) is N-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide is CC(C)(C)c1ccc(OCCNC(=O)c2ccccc2NCc2cnc(Cl)s2)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide?
The InChIKey is QJNHYBMBQXNMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c1-23(2,3)16-8-10-17(11-9-16)29-13-12-25-21(28)19-6-4-5-7-20(19)26-14-18-15-27-22(24)30-18/h4-11,15,26H,12-14H2,1-3H3,(H,25,28).
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide?
N-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide has a molecular weight of 444.00 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide is sourced from PubChem (CID 168583738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).