3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide

C19H26N4O4S — CID 5029627

IUPAC3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCOc1cc(C(=O)Nc2nnc(N3CCCC3)s2)cc(OCC)c1OCC
InChIInChI=1S/C19H26N4O4S/c1-4-25-14-11-13(12-15(26-5-2)16(14)27-6-3)17(24)20-18-21-22-19(28-18)23-9-7-8-10-23/h11-12H,4-10H2,1-3H3,(H,20,21,24)
InChIKeyOWIQRPFPXGTBEY-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.59
Rot. Bonds9

About 3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide

3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 5029627) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID5029627
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCOc1cc(C(=O)Nc2nnc(N3CCCC3)s2)cc(OCC)c1OCC
InChIInChI=1S/C19H26N4O4S/c1-4-25-14-11-13(12-15(26-5-2)16(14)27-6-3)17(24)20-18-21-22-19(28-18)23-9-7-8-10-23/h11-12H,4-10H2,1-3H3,(H,20,21,24)
InChIKeyOWIQRPFPXGTBEY-UHFFFAOYSA-N
XLogP3.59
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 3537697
3,4,5-triethoxy-N-[5-[4-(3-methylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3922099
N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 18561209
1-(2-ethoxyphenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22510522
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 1409785
3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3749207
3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3821853
3,4,5-triethoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide
CID 4062314
3,4,5-triethoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 2945862
3,4,5-triethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 1077830
N-[5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 3524786
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 40833002

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 5029627) is 3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide is CCOc1cc(C(=O)Nc2nnc(N3CCCC3)s2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is OWIQRPFPXGTBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-4-25-14-11-13(12-15(26-5-2)16(14)27-6-3)17(24)20-18-21-22-19(28-18)23-9-7-8-10-23/h11-12H,4-10H2,1-3H3,(H,20,21,24).
What are the key properties of 3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide?
3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 406.51 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 5029627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).