N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide

C24H21F4N5O4S — CID 86292836

IUPACN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
SMILESO=C(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(OC(F)(F)F)c(NC(=O)C2(N3CCOCC3)CC2)c1
InChIInChI=1S/C24H21F4N5O4S/c25-16-4-1-14(2-5-16)20-31-32-22(38-20)30-19(34)15-3-6-18(37-24(26,27)28)17(13-15)29-21(35)23(7-8-23)33-9-11-36-12-10-33/h1-6,13H,7-12H2,(H,29,35)(H,30,32,34)
InChIKeyJZCVROXKWLZHAE-UHFFFAOYSA-N
MW551.52 g/mol
LogP4.30
Rot. Bonds7

About N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide

N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide (PubChem CID 86292836) has the molecular formula C24H21F4N5O4S and a molecular weight of 551.52 g/mol. Its IUPAC name is N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
PubChem CID86292836
Molecular FormulaC24H21F4N5O4S
Molecular Weight551.52 g/mol
Exact Mass551.13
IUPAC NameN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
SMILESO=C(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(OC(F)(F)F)c(NC(=O)C2(N3CCOCC3)CC2)c1
InChIInChI=1S/C24H21F4N5O4S/c25-16-4-1-14(2-5-16)20-31-32-22(38-20)30-19(34)15-3-6-18(37-24(26,27)28)17(13-15)29-21(35)23(7-8-23)33-9-11-36-12-10-33/h1-6,13H,7-12H2,(H,29,35)(H,30,32,34)
InChIKeyJZCVROXKWLZHAE-UHFFFAOYSA-N
XLogP4.30
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385809
3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzoic acid
CID 90460410
N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 122499939
N-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 122480303
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)benzamide
CID 90463063
1-morpholin-4-yl-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 149018821
3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide;hydrochloride
CID 129021621
3-[(2-morpholin-4-ylacetyl)amino]-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 118385736
N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118392601
5-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-5-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxamide
CID 142796005
3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide
CID 122500892
4-fluoro-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 741034

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide (CID 86292836) is N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide is O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(OC(F)(F)F)c(NC(=O)C2(N3CCOCC3)CC2)c1.
What is the InChIKey of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide?
The InChIKey is JZCVROXKWLZHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O4S/c25-16-4-1-14(2-5-16)20-31-32-22(38-20)30-19(34)15-3-6-18(37-24(26,27)28)17(13-15)29-21(35)23(7-8-23)33-9-11-36-12-10-33/h1-6,13H,7-12H2,(H,29,35)(H,30,32,34).
What are the key properties of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide?
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide has a molecular weight of 551.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 86292836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).