N-[3-[[5-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide

C20H21N5O2S3 — CID 51934837

IUPACN-[3-[[5-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nnc(SCC(=O)N3CCC[C@@H]3c3cccs3)s2)c1
InChIInChI=1S/C20H21N5O2S3/c1-13(26)21-14-5-2-6-15(11-14)22-19-23-24-20(30-19)29-12-18(27)25-9-3-7-16(25)17-8-4-10-28-17/h2,4-6,8,10-11,16H,3,7,9,12H2,1H3,(H,21,26)(H,22,23)/t16-/m1/s1
InChIKeyOGHGBCNDNGUCDK-MRXNPFEDSA-N
MW459.62 g/mol
LogP4.76
Rot. Bonds7

About N-[3-[[5-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide

N-[3-[[5-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide (PubChem CID 51934837) has the molecular formula C20H21N5O2S3 and a molecular weight of 459.62 g/mol. Its IUPAC name is N-[3-[[5-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[5-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
PubChem CID51934837
Molecular FormulaC20H21N5O2S3
Molecular Weight459.62 g/mol
Exact Mass459.09
IUPAC NameN-[3-[[5-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nnc(SCC(=O)N3CCC[C@@H]3c3cccs3)s2)c1
InChIInChI=1S/C20H21N5O2S3/c1-13(26)21-14-5-2-6-15(11-14)22-19-23-24-20(30-19)29-12-18(27)25-9-3-7-16(25)17-8-4-10-28-17/h2,4-6,8,10-11,16H,3,7,9,12H2,1H3,(H,21,26)(H,22,23)/t16-/m1/s1
InChIKeyOGHGBCNDNGUCDK-MRXNPFEDSA-N
XLogP4.76
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43015668
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 41378065
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 46575698
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 4555242
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 55375022
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8633000
1-[(2R)-2-ethylpiperidin-1-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9221290
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 46641427
2-(1-methylimidazol-2-yl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51188448
N-[3-[[5-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 55571057
1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 40809748
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78799813

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[5-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide (CID 51934837) is N-[3-[[5-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[5-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[5-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2nnc(SCC(=O)N3CCC[C@@H]3c3cccs3)s2)c1.
What is the InChIKey of N-[3-[[5-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
The InChIKey is OGHGBCNDNGUCDK-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N5O2S3/c1-13(26)21-14-5-2-6-15(11-14)22-19-23-24-20(30-19)29-12-18(27)25-9-3-7-16(25)17-8-4-10-28-17/h2,4-6,8,10-11,16H,3,7,9,12H2,1H3,(H,21,26)(H,22,23)/t16-/m1/s1.
What are the key properties of N-[3-[[5-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
N-[3-[[5-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide has a molecular weight of 459.62 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 51934837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).