N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide

C21H24N4O2S2 — CID 55965735

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide
SMILESCCCCc1nnc(NC(=O)c2cccc(NC(=O)CCCc3cccs3)c2)s1
InChIInChI=1S/C21H24N4O2S2/c1-2-3-12-19-24-25-21(29-19)23-20(27)15-7-4-8-16(14-15)22-18(26)11-5-9-17-10-6-13-28-17/h4,6-8,10,13-14H,2-3,5,9,11-12H2,1H3,(H,22,26)(H,23,25,27)
InChIKeyCKYOORTVZGOWSW-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.16
Rot. Bonds10

About N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide

N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide (PubChem CID 55965735) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide
PubChem CID55965735
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide
SMILESCCCCc1nnc(NC(=O)c2cccc(NC(=O)CCCc3cccs3)c2)s1
InChIInChI=1S/C21H24N4O2S2/c1-2-3-12-19-24-25-21(29-19)23-20(27)15-7-4-8-16(14-15)22-18(26)11-5-9-17-10-6-13-28-17/h4,6-8,10,13-14H,2-3,5,9,11-12H2,1H3,(H,22,26)(H,23,25,27)
InChIKeyCKYOORTVZGOWSW-UHFFFAOYSA-N
XLogP5.16
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(butanoylamino)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 35540680
N-(3-methyl-2-pyridinyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 52723792
N-(4-methyl-2-pyridinyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 52723788
N-(1H-pyrazol-4-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 52723262
(2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid
CID 119238490
N-(2-amino-2-methylpropyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride
CID 119629762
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-fluorobenzamide
CID 7747528
N-(3-benzoylphenyl)-4-thiophen-2-ylbutanamide
CID 47092796
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-thiophen-2-ylbutanamide
CID 18079690
N-(2-aminoethyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride
CID 119384896
N-[2-[5-[[3-(butanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
CID 17193627
3-amino-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 119679154

Frequently Asked Questions

What is the IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide?
The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide (CID 55965735) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide.
What is the SMILES notation for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide?
The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide is CCCCc1nnc(NC(=O)c2cccc(NC(=O)CCCc3cccs3)c2)s1.
What is the InChIKey of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide?
The InChIKey is CKYOORTVZGOWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-2-3-12-19-24-25-21(29-19)23-20(27)15-7-4-8-16(14-15)22-18(26)11-5-9-17-10-6-13-28-17/h4,6-8,10,13-14H,2-3,5,9,11-12H2,1H3,(H,22,26)(H,23,25,27).
What are the key properties of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide?
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide has a molecular weight of 428.58 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide is sourced from PubChem (CID 55965735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).