2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide

C14H12ClN5O2S3 — CID 43015200

IUPAC2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
SMILESCC(Sc1nnc(SCC(N)=O)s1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H12ClN5O2S3/c1-7(24-14-20-19-13(25-14)23-6-11(17)21)12(22)18-9-3-2-8(5-16)10(15)4-9/h2-4,7H,6H2,1H3,(H2,17,21)(H,18,22)
InChIKeyXLCIWMUVHLTKTA-UHFFFAOYSA-N
MW413.94 g/mol
LogP2.76
Rot. Bonds7

About 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide

2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide (PubChem CID 43015200) has the molecular formula C14H12ClN5O2S3 and a molecular weight of 413.94 g/mol. Its IUPAC name is 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide.

Molecular Properties

Compound Name2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
PubChem CID43015200
Molecular FormulaC14H12ClN5O2S3
Molecular Weight413.94 g/mol
Exact Mass412.98
IUPAC Name2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
SMILESCC(Sc1nnc(SCC(N)=O)s1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H12ClN5O2S3/c1-7(24-14-20-19-13(25-14)23-6-11(17)21)12(22)18-9-3-2-8(5-16)10(15)4-9/h2-4,7H,6H2,1H3,(H2,17,21)(H,18,22)
InChIKeyXLCIWMUVHLTKTA-UHFFFAOYSA-N
XLogP2.76
TPSA121.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.94
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide with MolForge

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Related Compounds

(2S)-N-(3-chloro-4-cyanophenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8935034
(2R)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7883564
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 20896472
(2S)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 7883556
(2S)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7883460
(2S)-N-(3-acetylphenyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7883426
(2R)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7883538
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 17413151
(2R)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
CID 9308809
(2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 27144173
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide
CID 55421372
N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 24520288

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide?
The IUPAC name of 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide (CID 43015200) is 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide.
What is the SMILES notation for 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide?
The canonical SMILES for 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide is CC(Sc1nnc(SCC(N)=O)s1)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide?
The InChIKey is XLCIWMUVHLTKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2S3/c1-7(24-14-20-19-13(25-14)23-6-11(17)21)12(22)18-9-3-2-8(5-16)10(15)4-9/h2-4,7H,6H2,1H3,(H2,17,21)(H,18,22).
What are the key properties of 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide?
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide has a molecular weight of 413.94 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide is sourced from PubChem (CID 43015200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).