3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide

C21H27FN4O2S — CID 27454249

IUPAC3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
SMILESO=C(CCc1csc(NC(=O)NC2CCCCC2)n1)NCCc1ccc(F)cc1
InChIInChI=1S/C21H27FN4O2S/c22-16-8-6-15(7-9-16)12-13-23-19(27)11-10-18-14-29-21(25-18)26-20(28)24-17-4-2-1-3-5-17/h6-9,14,17H,1-5,10-13H2,(H,23,27)(H2,24,25,26,28)
InChIKeyRRFDZZZFXUDZQA-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.03
Rot. Bonds8

About 3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide

3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide (PubChem CID 27454249) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
PubChem CID27454249
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
SMILESO=C(CCc1csc(NC(=O)NC2CCCCC2)n1)NCCc1ccc(F)cc1
InChIInChI=1S/C21H27FN4O2S/c22-16-8-6-15(7-9-16)12-13-23-19(27)11-10-18-14-29-21(25-18)26-20(28)24-17-4-2-1-3-5-17/h6-9,14,17H,1-5,10-13H2,(H,23,27)(H2,24,25,26,28)
InChIKeyRRFDZZZFXUDZQA-UHFFFAOYSA-N
XLogP4.03
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

H3B-120
CID 132355378
N-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 2971098
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CID 16216716
(S)-1-(4-(1-(3,5-bis(trifluoromethyl)benzylamino)-1-oxo-4-(4-phenylpiperidin-1-yl)butan-2-yl)thiazol-2-yl)-3-methylurea
CID 44425292
2-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 831465
N-benzyl-N'-(4-phenyl-1,3-thiazol-2-yl)oxamide
CID 1830730
3-acetamido-N-(4-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 16196354
3-(4-(1-(3,5-Bis(trifluoromethyl)benzylamino)-1-oxo-4-(4-phenylpiperidin-1-yl)butan-2-yl)thiazol-2-yl)-1,1-dimethylurea
CID 9986630
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methyl-thiazol-2-yl)-urea
CID 11442162
1-(4-(1-(3,5-Bis(trifluoromethyl)benzylamino)-1-oxo-4-(4-phenylpiperidin-1-yl)butan-2-yl)thiazol-2-yl)-3-methylurea
CID 25110788
1-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 44143946
1-[4-(2-Fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 44144338

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of 3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide (CID 27454249) is 3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for 3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for 3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide is O=C(CCc1csc(NC(=O)NC2CCCCC2)n1)NCCc1ccc(F)cc1.
What is the InChIKey of 3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is RRFDZZZFXUDZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2S/c22-16-8-6-15(7-9-16)12-13-23-19(27)11-10-18-14-29-21(25-18)26-20(28)24-17-4-2-1-3-5-17/h6-9,14,17H,1-5,10-13H2,(H,23,27)(H2,24,25,26,28).
What are the key properties of 3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide?
3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 418.54 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 27454249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).