4-chloro-N-cyclopropyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide

C22H21ClN2O2S — CID 46008779

IUPAC4-chloro-N-cyclopropyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
SMILESCc1cccc(OCc2nc(CN(C(=O)c3ccc(Cl)cc3)C3CC3)cs2)c1
InChIInChI=1S/C22H21ClN2O2S/c1-15-3-2-4-20(11-15)27-13-21-24-18(14-28-21)12-25(19-9-10-19)22(26)16-5-7-17(23)8-6-16/h2-8,11,14,19H,9-10,12-13H2,1H3
InChIKeyGJVLNSRJMIIFJB-UHFFFAOYSA-N
MW412.94 g/mol
LogP5.49
Rot. Bonds7

About 4-chloro-N-cyclopropyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide

4-chloro-N-cyclopropyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide (PubChem CID 46008779) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is 4-chloro-N-cyclopropyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-cyclopropyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
PubChem CID46008779
Molecular FormulaC22H21ClN2O2S
Molecular Weight412.94 g/mol
Exact Mass412.10
IUPAC Name4-chloro-N-cyclopropyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
SMILESCc1cccc(OCc2nc(CN(C(=O)c3ccc(Cl)cc3)C3CC3)cs2)c1
InChIInChI=1S/C22H21ClN2O2S/c1-15-3-2-4-20(11-15)27-13-21-24-18(14-28-21)12-25(19-9-10-19)22(26)16-5-7-17(23)8-6-16/h2-8,11,14,19H,9-10,12-13H2,1H3
InChIKeyGJVLNSRJMIIFJB-UHFFFAOYSA-N
XLogP5.49
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-3-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 42682443
4-chloro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 42682463
N-cyclopropyl-N-[[4-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-3-methylbenzamide
CID 42836686
N-cyclopropyl-3-methyl-N-[[2-(naphthalen-1-yloxymethyl)-1,3-thiazol-4-yl]methyl]benzamide
CID 46009606
4-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46008746
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropylpropanamide
CID 46008391
N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165317
N-cyclopropyl-4-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008122
4-fluoro-N-(3-methoxypropyl)-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008783
N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165132
4-chloro-N-[[2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 42682409
N-[(2R)-butan-2-yl]-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methylbenzamide
CID 93165309

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclopropyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-cyclopropyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide (CID 46008779) is 4-chloro-N-cyclopropyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-cyclopropyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-cyclopropyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide is Cc1cccc(OCc2nc(CN(C(=O)c3ccc(Cl)cc3)C3CC3)cs2)c1.
What is the InChIKey of 4-chloro-N-cyclopropyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The InChIKey is GJVLNSRJMIIFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c1-15-3-2-4-20(11-15)27-13-21-24-18(14-28-21)12-25(19-9-10-19)22(26)16-5-7-17(23)8-6-16/h2-8,11,14,19H,9-10,12-13H2,1H3.
What are the key properties of 4-chloro-N-cyclopropyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
4-chloro-N-cyclopropyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide has a molecular weight of 412.94 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclopropyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide is sourced from PubChem (CID 46008779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).