N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide

C19H17N3O3S — CID 40965609

IUPACN-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@@H](Cc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1)c1ccccc1
InChIInChI=1S/C19H17N3O3S/c1-12(13-5-3-2-4-6-13)9-17-21-22-19(26-17)20-18(23)14-7-8-15-16(10-14)25-11-24-15/h2-8,10,12H,9,11H2,1H3,(H,20,22,23)/t12-/m0/s1
InChIKeyZZFXZCCFVFKJIZ-LBPRGKRZSA-N
MW367.43 g/mol
LogP3.87
Rot. Bonds5

About N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide

N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 40965609) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID40965609
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@@H](Cc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1)c1ccccc1
InChIInChI=1S/C19H17N3O3S/c1-12(13-5-3-2-4-6-13)9-17-21-22-19(26-17)20-18(23)14-7-8-15-16(10-14)25-11-24-15/h2-8,10,12H,9,11H2,1H3,(H,20,22,23)/t12-/m0/s1
InChIKeyZZFXZCCFVFKJIZ-LBPRGKRZSA-N
XLogP3.87
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 40932359
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 847128
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4800720
4-(2-ethylbutanoylamino)-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17321708
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 24647747
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 7191037
2-methyl-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 17320712
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 735968
2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 84560461
N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1100784
3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 895601
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45269218

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide (CID 40965609) is N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide is C[C@@H](Cc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1)c1ccccc1.
What is the InChIKey of N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZZFXZCCFVFKJIZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-12(13-5-3-2-4-6-13)9-17-21-22-19(26-17)20-18(23)14-7-8-15-16(10-14)25-11-24-15/h2-8,10,12H,9,11H2,1H3,(H,20,22,23)/t12-/m0/s1.
What are the key properties of N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 367.43 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 40965609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).