N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

C21H21N5O3S2 — CID 55338149

IUPACN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESN#Cc1ccc(CSc2nnc(NC(=O)CCN3C(=O)C4CCCCC4C3=O)s2)cc1
InChIInChI=1S/C21H21N5O3S2/c22-11-13-5-7-14(8-6-13)12-30-21-25-24-20(31-21)23-17(27)9-10-26-18(28)15-3-1-2-4-16(15)19(26)29/h5-8,15-16H,1-4,9-10,12H2,(H,23,24,27)
InChIKeyZSQUQGGPDQTPMB-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.21
Rot. Bonds7

About N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (PubChem CID 55338149) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
PubChem CID55338149
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC NameN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESN#Cc1ccc(CSc2nnc(NC(=O)CCN3C(=O)C4CCCCC4C3=O)s2)cc1
InChIInChI=1S/C21H21N5O3S2/c22-11-13-5-7-14(8-6-13)12-30-21-25-24-20(31-21)23-17(27)9-10-26-18(28)15-3-1-2-4-16(15)19(26)29/h5-8,15-16H,1-4,9-10,12H2,(H,23,24,27)
InChIKeyZSQUQGGPDQTPMB-UHFFFAOYSA-N
XLogP3.21
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 78818426
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 47006919
1-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 52505837
3-(2-chlorophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 29456625
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide
CID 8912682
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide
CID 29298321
cis-(1R,3S)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 51958201
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100742629
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29456628
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 55610254
4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid
CID 122076870
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26184271

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The IUPAC name of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (CID 55338149) is N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.
What is the SMILES notation for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The canonical SMILES for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is N#Cc1ccc(CSc2nnc(NC(=O)CCN3C(=O)C4CCCCC4C3=O)s2)cc1.
What is the InChIKey of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The InChIKey is ZSQUQGGPDQTPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c22-11-13-5-7-14(8-6-13)12-30-21-25-24-20(31-21)23-17(27)9-10-26-18(28)15-3-1-2-4-16(15)19(26)29/h5-8,15-16H,1-4,9-10,12H2,(H,23,24,27).
What are the key properties of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide has a molecular weight of 455.57 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 55338149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).