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

C28H25FN6O3S — CID 167440915

IUPACN-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[(3-methylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(CC2(C(=O)Nc3cc(Oc4ccc5nc(NC(=O)C6CC6)sc5c4)ccc3F)N=CNN2)c1
InChIInChI=1S/C28H25FN6O3S/c1-16-3-2-4-17(11-16)14-28(30-15-31-35-28)26(37)32-23-12-19(7-9-21(23)29)38-20-8-10-22-24(13-20)39-27(33-22)34-25(36)18-5-6-18/h2-4,7-13,15,18,35H,5-6,14H2,1H3,(H,30,31)(H,32,37)(H,33,34,36)
InChIKeyUCCPAIMKMDVITF-UHFFFAOYSA-N
MW544.61 g/mol
LogP4.90
Rot. Bonds8

About 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

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 (PubChem CID 167440915) has the molecular formula C28H25FN6O3S and a molecular weight of 544.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[(3-methylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide
PubChem CID167440915
Molecular FormulaC28H25FN6O3S
Molecular Weight544.61 g/mol
Exact Mass544.17
IUPAC NameN-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[(3-methylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(CC2(C(=O)Nc3cc(Oc4ccc5nc(NC(=O)C6CC6)sc5c4)ccc3F)N=CNN2)c1
InChIInChI=1S/C28H25FN6O3S/c1-16-3-2-4-17(11-16)14-28(30-15-31-35-28)26(37)32-23-12-19(7-9-21(23)29)38-20-8-10-22-24(13-20)39-27(33-22)34-25(36)18-5-6-18/h2-4,7-13,15,18,35H,5-6,14H2,1H3,(H,30,31)(H,32,37)(H,33,34,36)
InChIKeyUCCPAIMKMDVITF-UHFFFAOYSA-N
XLogP4.90
TPSA116.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
(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
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-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 46219901
N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 87479882
3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86655380
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502
1-N,1-N-dimethyl-4-N-(6-phenoxy-1,3-benzothiazol-2-yl)piperidine-1,4-dicarboxamide
CID 46491516

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(CC2(C(=O)Nc3cc(Oc4ccc5nc(NC(=O)C6CC6)sc5c4)ccc3F)N=CNN2)c1.
What is the InChIKey of 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?
The InChIKey is UCCPAIMKMDVITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O3S/c1-16-3-2-4-17(11-16)14-28(30-15-31-35-28)26(37)32-23-12-19(7-9-21(23)29)38-20-8-10-22-24(13-20)39-27(33-22)34-25(36)18-5-6-18/h2-4,7-13,15,18,35H,5-6,14H2,1H3,(H,30,31)(H,32,37)(H,33,34,36).
What are the key properties of 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?
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 has a molecular weight of 544.61 g/mol, XLogP of 4.90, 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-[(3-methylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167440915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).