5-[[(2-amino-2-oxoethyl)-butylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C16H20FN5O2S — CID 55700158

IUPAC5-[[(2-amino-2-oxoethyl)-butylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCN(CC(N)=O)Cc1nnc(C(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C16H20FN5O2S/c1-2-3-8-22(9-13(18)23)10-14-20-21-16(25-14)15(24)19-12-6-4-11(17)5-7-12/h4-7H,2-3,8-10H2,1H3,(H2,18,23)(H,19,24)
InChIKeySDWZXXKLHQFUMD-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.02
Rot. Bonds9

About 5-[[(2-amino-2-oxoethyl)-butylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[(2-amino-2-oxoethyl)-butylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 55700158) has the molecular formula C16H20FN5O2S and a molecular weight of 365.43 g/mol. Its IUPAC name is 5-[[(2-amino-2-oxoethyl)-butylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(2-amino-2-oxoethyl)-butylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID55700158
Molecular FormulaC16H20FN5O2S
Molecular Weight365.43 g/mol
Exact Mass365.13
IUPAC Name5-[[(2-amino-2-oxoethyl)-butylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCN(CC(N)=O)Cc1nnc(C(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C16H20FN5O2S/c1-2-3-8-22(9-13(18)23)10-14-20-21-16(25-14)15(24)19-12-6-4-11(17)5-7-12/h4-7H,2-3,8-10H2,1H3,(H2,18,23)(H,19,24)
InChIKeySDWZXXKLHQFUMD-UHFFFAOYSA-N
XLogP2.02
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(dibenzylamino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 52560599
5-(aminomethyl)-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46318372
5-[(N-(3-amino-3-oxopropyl)-4-methoxyanilino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 43048714
N-(4-fluorophenyl)-5-[(propylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100051
5-[(4-ethylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86922251
5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 37099139
N-(4-fluorophenyl)-5-[[(2-methoxyphenyl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30705127
5-[3-(4-ethylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 22579287
5-[3-(4-acetylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50801422
N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100025
5-[[benzyl(ethyl)amino]methyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 18124244
N-(4-fluorophenyl)-5-[[(4-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099798

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-amino-2-oxoethyl)-butylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[(2-amino-2-oxoethyl)-butylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 55700158) is 5-[[(2-amino-2-oxoethyl)-butylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[(2-amino-2-oxoethyl)-butylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[(2-amino-2-oxoethyl)-butylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is CCCCN(CC(N)=O)Cc1nnc(C(=O)Nc2ccc(F)cc2)s1.
What is the InChIKey of 5-[[(2-amino-2-oxoethyl)-butylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is SDWZXXKLHQFUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O2S/c1-2-3-8-22(9-13(18)23)10-14-20-21-16(25-14)15(24)19-12-6-4-11(17)5-7-12/h4-7H,2-3,8-10H2,1H3,(H2,18,23)(H,19,24).
What are the key properties of 5-[[(2-amino-2-oxoethyl)-butylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[(2-amino-2-oxoethyl)-butylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-amino-2-oxoethyl)-butylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 55700158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).