N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide

C20H16F4N4O2S — CID 178113553

IUPACN-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide
SMILESO=C(Nc1ccc(F)cc1)Nc1nc2ccc(C(C(=O)NC3CC3)C(F)(F)F)cc2s1
InChIInChI=1S/C20H16F4N4O2S/c21-11-2-4-13(5-3-11)26-18(30)28-19-27-14-8-1-10(9-15(14)31-19)16(20(22,23)24)17(29)25-12-6-7-12/h1-5,8-9,12,16H,6-7H2,(H,25,29)(H2,26,27,28,30)
InChIKeyZPRQYZRONSGOGA-UHFFFAOYSA-N
MW452.43 g/mol
LogP5.00
Rot. Bonds5

About N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide

N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide (PubChem CID 178113553) has the molecular formula C20H16F4N4O2S and a molecular weight of 452.43 g/mol. Its IUPAC name is N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide
PubChem CID178113553
Molecular FormulaC20H16F4N4O2S
Molecular Weight452.43 g/mol
Exact Mass452.09
IUPAC NameN-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide
SMILESO=C(Nc1ccc(F)cc1)Nc1nc2ccc(C(C(=O)NC3CC3)C(F)(F)F)cc2s1
InChIInChI=1S/C20H16F4N4O2S/c21-11-2-4-13(5-3-11)26-18(30)28-19-27-14-8-1-10(9-15(14)31-19)16(20(22,23)24)17(29)25-12-6-7-12/h1-5,8-9,12,16H,6-7H2,(H,25,29)(H2,26,27,28,30)
InChIKeyZPRQYZRONSGOGA-UHFFFAOYSA-N
XLogP5.00
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea
CID 178113586
(2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
CID 178113551
(2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
CID 178113804
(2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
CID 178113480
2-[4-bromo-2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-ethyl-3,3,3-trifluoropropanamide
CID 178113833
(2S)-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-2-hydroxy-N-[(3R)-oxan-3-yl]propanamide
CID 178113495
1-(4-fluorophenyl)-3-[6-(4-methyl-3,6-dioxopiperazin-2-yl)-1,3-benzothiazol-2-yl]urea
CID 178113831
1-[6-[4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113615
1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113668
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea
CID 178113649

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide?
The IUPAC name of N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide (CID 178113553) is N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide.
What is the SMILES notation for N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide?
The canonical SMILES for N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide is O=C(Nc1ccc(F)cc1)Nc1nc2ccc(C(C(=O)NC3CC3)C(F)(F)F)cc2s1.
What is the InChIKey of N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide?
The InChIKey is ZPRQYZRONSGOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O2S/c21-11-2-4-13(5-3-11)26-18(30)28-19-27-14-8-1-10(9-15(14)31-19)16(20(22,23)24)17(29)25-12-6-7-12/h1-5,8-9,12,16H,6-7H2,(H,25,29)(H2,26,27,28,30).
What are the key properties of N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide?
N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide has a molecular weight of 452.43 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide is sourced from PubChem (CID 178113553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).