4-(cyclopropylcarbamoylamino)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide

C22H21FN4O2S — CID 55853362

IUPAC4-(cyclopropylcarbamoylamino)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc(Cc2cnc(NC(=O)c3ccc(NC(=O)NC4CC4)cc3)s2)cc1F
InChIInChI=1S/C22H21FN4O2S/c1-13-2-3-14(11-19(13)23)10-18-12-24-22(30-18)27-20(28)15-4-6-16(7-5-15)25-21(29)26-17-8-9-17/h2-7,11-12,17H,8-10H2,1H3,(H,24,27,28)(H2,25,26,29)
InChIKeyWPVMYRLNGBZDGA-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.72
Rot. Bonds6

About 4-(cyclopropylcarbamoylamino)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide

4-(cyclopropylcarbamoylamino)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 55853362) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-(cyclopropylcarbamoylamino)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylcarbamoylamino)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID55853362
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name4-(cyclopropylcarbamoylamino)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc(Cc2cnc(NC(=O)c3ccc(NC(=O)NC4CC4)cc3)s2)cc1F
InChIInChI=1S/C22H21FN4O2S/c1-13-2-3-14(11-19(13)23)10-18-12-24-22(30-18)27-20(28)15-4-6-16(7-5-15)25-21(29)26-17-8-9-17/h2-7,11-12,17H,8-10H2,1H3,(H,24,27,28)(H2,25,26,29)
InChIKeyWPVMYRLNGBZDGA-UHFFFAOYSA-N
XLogP4.72
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55851947
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 55653288
3-(cyclopropylcarbamoylamino)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 55909172
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 39173185
4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122074630
3-cyclopropyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 56531821
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 119286816
3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 37149025
1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
CID 124859172
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074678
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55611132
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-(methylsulfamoyl)benzamide
CID 37149211

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylcarbamoylamino)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(cyclopropylcarbamoylamino)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide (CID 55853362) is 4-(cyclopropylcarbamoylamino)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(cyclopropylcarbamoylamino)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(cyclopropylcarbamoylamino)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide is Cc1ccc(Cc2cnc(NC(=O)c3ccc(NC(=O)NC4CC4)cc3)s2)cc1F.
What is the InChIKey of 4-(cyclopropylcarbamoylamino)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is WPVMYRLNGBZDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-13-2-3-14(11-19(13)23)10-18-12-24-22(30-18)27-20(28)15-4-6-16(7-5-15)25-21(29)26-17-8-9-17/h2-7,11-12,17H,8-10H2,1H3,(H,24,27,28)(H2,25,26,29).
What are the key properties of 4-(cyclopropylcarbamoylamino)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide?
4-(cyclopropylcarbamoylamino)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 424.50 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylcarbamoylamino)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 55853362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).