5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C20H23FN6O4S2 — CID 30776674

IUPAC5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C20H23FN6O4S2/c1-13-18(14(2)31-25-13)33(29,30)27-9-3-8-26(10-11-27)12-17-23-24-20(32-17)19(28)22-16-6-4-15(21)5-7-16/h4-7H,3,8-12H2,1-2H3,(H,22,28)
InChIKeyAEOKJVHOUVLRGI-UHFFFAOYSA-N
MW494.57 g/mol
LogP2.43
Rot. Bonds6

About 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 30776674) has the molecular formula C20H23FN6O4S2 and a molecular weight of 494.57 g/mol. Its IUPAC name is 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID30776674
Molecular FormulaC20H23FN6O4S2
Molecular Weight494.57 g/mol
Exact Mass494.12
IUPAC Name5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C20H23FN6O4S2/c1-13-18(14(2)31-25-13)33(29,30)27-9-3-8-26(10-11-27)12-17-23-24-20(32-17)19(28)22-16-6-4-15(21)5-7-16/h4-7H,3,8-12H2,1-2H3,(H,22,28)
InChIKeyAEOKJVHOUVLRGI-UHFFFAOYSA-N
XLogP2.43
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide with MolForge

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Related Compounds

5-[(4-ethylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86922251
5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55537093
tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
CID 34197926
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 51274962
N-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30776386
5-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 30776581
(2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
CID 41362911
N-[4-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 9151335
4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 31036115
N-(4-fluorophenyl)-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110387143
N-tert-butyl-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
CID 24632398
4-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 17479583

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 30776674) is 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1noc(C)c1S(=O)(=O)N1CCCN(Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1.
What is the InChIKey of 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is AEOKJVHOUVLRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O4S2/c1-13-18(14(2)31-25-13)33(29,30)27-9-3-8-26(10-11-27)12-17-23-24-20(32-17)19(28)22-16-6-4-15(21)5-7-16/h4-7H,3,8-12H2,1-2H3,(H,22,28).
What are the key properties of 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 30776674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).