N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide

C28H22F4N6O3S — CID 167440903

IUPACN-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1nc2ccc(Oc3ccc(F)c(NC(=O)C4(Cc5ccc(C(F)(F)F)cc5)N=CNN4)c3)cc2s1)C1CC1
InChIInChI=1S/C28H22F4N6O3S/c29-20-9-7-18(41-19-8-10-21-23(12-19)42-26(36-21)37-24(39)16-3-4-16)11-22(20)35-25(40)27(33-14-34-38-27)13-15-1-5-17(6-2-15)28(30,31)32/h1-2,5-12,14,16,38H,3-4,13H2,(H,33,34)(H,35,40)(H,36,37,39)
InChIKeyQXLLCRYXBLBYKF-UHFFFAOYSA-N
MW598.58 g/mol
LogP5.61
Rot. Bonds8

About N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide

N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide (PubChem CID 167440903) has the molecular formula C28H22F4N6O3S and a molecular weight of 598.58 g/mol. Its IUPAC name is N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide
PubChem CID167440903
Molecular FormulaC28H22F4N6O3S
Molecular Weight598.58 g/mol
Exact Mass598.14
IUPAC NameN-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1nc2ccc(Oc3ccc(F)c(NC(=O)C4(Cc5ccc(C(F)(F)F)cc5)N=CNN4)c3)cc2s1)C1CC1
InChIInChI=1S/C28H22F4N6O3S/c29-20-9-7-18(41-19-8-10-21-23(12-19)42-26(36-21)37-24(39)16-3-4-16)11-22(20)35-25(40)27(33-14-34-38-27)13-15-1-5-17(6-2-15)28(30,31)32/h1-2,5-12,14,16,38H,3-4,13H2,(H,33,34)(H,35,40)(H,36,37,39)
InChIKeyQXLLCRYXBLBYKF-UHFFFAOYSA-N
XLogP5.61
TPSA116.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.58
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide
CID 167440892
N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[(3-methylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide
CID 167440915
N-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 46219901
(1S)-N-[6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 164611128
3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86655380
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 7948425
tert-butyl N-[3-[[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]cyclohexyl]carbamate
CID 168877329
N-[5-[4-fluoro-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 46219902
N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 87479882
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide (CID 167440903) is N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide is O=C(Nc1nc2ccc(Oc3ccc(F)c(NC(=O)C4(Cc5ccc(C(F)(F)F)cc5)N=CNN4)c3)cc2s1)C1CC1.
What is the InChIKey of N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide?
The InChIKey is QXLLCRYXBLBYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N6O3S/c29-20-9-7-18(41-19-8-10-21-23(12-19)42-26(36-21)37-24(39)16-3-4-16)11-22(20)35-25(40)27(33-14-34-38-27)13-15-1-5-17(6-2-15)28(30,31)32/h1-2,5-12,14,16,38H,3-4,13H2,(H,33,34)(H,35,40)(H,36,37,39).
What are the key properties of N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide?
N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide has a molecular weight of 598.58 g/mol, XLogP of 5.61, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167440903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).