N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C18H25N5O3S2 — CID 24820017

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCCCCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)s1
InChIInChI=1S/C18H25N5O3S2/c1-3-4-8-16-20-21-18(27-16)19-17(24)14-6-5-7-15(13-14)28(25,26)23-11-9-22(2)10-12-23/h5-7,13H,3-4,8-12H2,1-2H3,(H,19,21,24)
InChIKeyVVVKFZKTZRADDK-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.07
Rot. Bonds7

About N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 24820017) has the molecular formula C18H25N5O3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID24820017
Molecular FormulaC18H25N5O3S2
Molecular Weight423.56 g/mol
Exact Mass423.14
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCCCCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)s1
InChIInChI=1S/C18H25N5O3S2/c1-3-4-8-16-20-21-18(27-16)19-17(24)14-6-5-7-15(13-14)28(25,26)23-11-9-22(2)10-12-23/h5-7,13H,3-4,8-12H2,1-2H3,(H,19,21,24)
InChIKeyVVVKFZKTZRADDK-UHFFFAOYSA-N
XLogP2.07
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 1547913
4-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2125285
N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 16188869
4-Cyclohexylsulfamoyl-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 646755
4-(4-Benzyl-piperazine-1-sulfonyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 650132
4-(dimethylsulfamoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 745411
2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 975236
3-(diethylsulfamoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1117931
2-Chloro-5-diethylsulfamoyl-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 1117935
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[(dimethylamino)sulfonyl]benzamide
CID 1262875
2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1317186
2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1534406

Frequently Asked Questions

What is the IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 24820017) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is CCCCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)s1.
What is the InChIKey of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is VVVKFZKTZRADDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S2/c1-3-4-8-16-20-21-18(27-16)19-17(24)14-6-5-7-15(13-14)28(25,26)23-11-9-22(2)10-12-23/h5-7,13H,3-4,8-12H2,1-2H3,(H,19,21,24).
What are the key properties of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 423.56 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 24820017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).