2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

C21H23N5O3S3 — CID 4618133

IUPAC2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H23N5O3S3/c27-19(15-30-21-25-24-20(31-21)22-14-16-7-2-1-3-8-16)23-17-9-6-10-18(13-17)32(28,29)26-11-4-5-12-26/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,22,24)(H,23,27)
InChIKeyGQRXITXOCGWYKD-UHFFFAOYSA-N
MW489.65 g/mol
LogP3.67
Rot. Bonds9

About 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 4618133) has the molecular formula C21H23N5O3S3 and a molecular weight of 489.65 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID4618133
Molecular FormulaC21H23N5O3S3
Molecular Weight489.65 g/mol
Exact Mass489.10
IUPAC Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H23N5O3S3/c27-19(15-30-21-25-24-20(31-21)22-14-16-7-2-1-3-8-16)23-17-9-6-10-18(13-17)32(28,29)26-11-4-5-12-26/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,22,24)(H,23,27)
InChIKeyGQRXITXOCGWYKD-UHFFFAOYSA-N
XLogP3.67
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 4853418
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4809634
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 2400798
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4881188
2-benzylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7377209
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 4800003
ethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55504730
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 4855657
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 5193892
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 4855656
N-(3-piperidin-1-ylsulfonylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 7753229

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 4618133) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is O=C(CSc1nnc(NCc2ccccc2)s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is GQRXITXOCGWYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S3/c27-19(15-30-21-25-24-20(31-21)22-14-16-7-2-1-3-8-16)23-17-9-6-10-18(13-17)32(28,29)26-11-4-5-12-26/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,22,24)(H,23,27).
What are the key properties of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 489.65 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4618133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).