(2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C13H15N3O2S3 — CID 7557382

IUPAC(2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(CSc2nnc(S[C@@H](C)C(N)=O)s2)cc1
InChIInChI=1S/C13H15N3O2S3/c1-8(11(14)17)20-13-16-15-12(21-13)19-7-9-3-5-10(18-2)6-4-9/h3-6,8H,7H2,1-2H3,(H2,14,17)/t8-/m0/s1
InChIKeySHRXSFBXDJRBPY-QMMMGPOBSA-N
MW341.48 g/mol
LogP2.80
Rot. Bonds7

About (2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 7557382) has the molecular formula C13H15N3O2S3 and a molecular weight of 341.48 g/mol. Its IUPAC name is (2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID7557382
Molecular FormulaC13H15N3O2S3
Molecular Weight341.48 g/mol
Exact Mass341.03
IUPAC Name(2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(CSc2nnc(S[C@@H](C)C(N)=O)s2)cc1
InChIInChI=1S/C13H15N3O2S3/c1-8(11(14)17)20-13-16-15-12(21-13)19-7-9-3-5-10(18-2)6-4-9/h3-6,8H,7H2,1-2H3,(H2,14,17)/t8-/m0/s1
InChIKeySHRXSFBXDJRBPY-QMMMGPOBSA-N
XLogP2.80
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide with MolForge

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Related Compounds

(2R)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557383
(2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8852308
(2S)-N-cyclopropyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557388
(2R)-N-cyclopropyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557391
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 7898043
N-(2-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46622727
N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24584814
(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 8939856
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 7820144
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 17413151
(2R)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8939799
2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1272993

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 7557382) is (2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is COc1ccc(CSc2nnc(S[C@@H](C)C(N)=O)s2)cc1.
What is the InChIKey of (2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is SHRXSFBXDJRBPY-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15N3O2S3/c1-8(11(14)17)20-13-16-15-12(21-13)19-7-9-3-5-10(18-2)6-4-9/h3-6,8H,7H2,1-2H3,(H2,14,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 341.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 7557382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).