3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide

C21H23N3O4S — CID 1401373

IUPAC3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC[C@H](c1ccccc1)c1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1
InChIInChI=1S/C21H23N3O4S/c1-5-15(13-9-7-6-8-10-13)20-23-24-21(29-20)22-19(25)14-11-16(26-2)18(28-4)17(12-14)27-3/h6-12,15H,5H2,1-4H3,(H,22,24,25)/t15-/m1/s1
InChIKeyMKZWTXCFUWYRNK-OAHLLOKOSA-N
MW413.50 g/mol
LogP4.36
Rot. Bonds8

About 3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide

3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1401373) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1401373
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC[C@H](c1ccccc1)c1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1
InChIInChI=1S/C21H23N3O4S/c1-5-15(13-9-7-6-8-10-13)20-23-24-21(29-20)22-19(25)14-11-16(26-2)18(28-4)17(12-14)27-3/h6-12,15H,5H2,1-4H3,(H,22,24,25)/t15-/m1/s1
InChIKeyMKZWTXCFUWYRNK-OAHLLOKOSA-N
XLogP4.36
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 71946235
2-methoxy-N-[5-[(1S)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1389058
4-chloro-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1327524
3-chloro-N-[5-[(1S)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1390679
3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17320419
3,4,5-trimethoxy-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
CID 45012563
1-(1-hydroxypropan-2-yl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
CID 110010407
3,4,5-trimethoxy-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832715
N-[5-[(1S)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 929372
N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-6-methoxypyridine-3-carboxamide
CID 46975630
ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2205035
1-(2-hydroxyethyl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
CID 111431679

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 1401373) is 3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide is CC[C@H](c1ccccc1)c1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1.
What is the InChIKey of 3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is MKZWTXCFUWYRNK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-5-15(13-9-7-6-8-10-13)20-23-24-21(29-20)22-19(25)14-11-16(26-2)18(28-4)17(12-14)27-3/h6-12,15H,5H2,1-4H3,(H,22,24,25)/t15-/m1/s1.
What are the key properties of 3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide?
3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 413.50 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1401373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).