4-amino-3-methoxy-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]butanamide;hydrochloride

C13H17ClN4O2S2 — CID 120590715

IUPAC4-amino-3-methoxy-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]butanamide;hydrochloride
SMILESCOC(CN)CC(=O)Nc1ccc(Sc2nncs2)cc1.Cl
InChIInChI=1S/C13H16N4O2S2.ClH/c1-19-10(7-14)6-12(18)16-9-2-4-11(5-3-9)21-13-17-15-8-20-13;/h2-5,8,10H,6-7,14H2,1H3,(H,16,18);1H
InChIKeyWPGSQZSVZOQHTH-UHFFFAOYSA-N
MW360.89 g/mol
LogP2.41
Rot. Bonds7

About 4-amino-3-methoxy-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]butanamide;hydrochloride

4-amino-3-methoxy-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]butanamide;hydrochloride (PubChem CID 120590715) has the molecular formula C13H17ClN4O2S2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 4-amino-3-methoxy-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxy-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]butanamide;hydrochloride
PubChem CID120590715
Molecular FormulaC13H17ClN4O2S2
Molecular Weight360.89 g/mol
Exact Mass360.05
IUPAC Name4-amino-3-methoxy-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]butanamide;hydrochloride
SMILESCOC(CN)CC(=O)Nc1ccc(Sc2nncs2)cc1.Cl
InChIInChI=1S/C13H16N4O2S2.ClH/c1-19-10(7-14)6-12(18)16-9-2-4-11(5-3-9)21-13-17-15-8-20-13;/h2-5,8,10H,6-7,14H2,1H3,(H,16,18);1H
InChIKeyWPGSQZSVZOQHTH-UHFFFAOYSA-N
XLogP2.41
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-methoxy-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]propanamide
CID 94210728
4-amino-3-methoxy-N-(4-methylsulfanylphenyl)butanamide;hydrochloride
CID 120587425
4-amino-3-methoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]butanamide;hydrochloride
CID 120587660
3-(3,5-dimethylphenoxy)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]propanamide
CID 60549520
4-amino-N-(4-hydroxyphenyl)-3-methoxybutanamide
CID 103154769
(2R)-2-ethoxy-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]butanamide
CID 94668314
4-amino-3-methoxy-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride
CID 120587411
4-amino-3-methoxy-N-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]butanamide
CID 120590818
4-amino-3-methoxy-N-[4-(triazol-2-yl)phenyl]butanamide;hydrochloride
CID 120589330
ethyl N-[4-[(4-amino-3-methoxybutanoyl)amino]phenyl]carbamate
CID 103154656
N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 55920830
4-amino-N-[4-(difluoromethoxy)phenyl]-3-methoxybutanamide;hydrochloride
CID 120586597

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]butanamide;hydrochloride?
The IUPAC name of 4-amino-3-methoxy-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]butanamide;hydrochloride (CID 120590715) is 4-amino-3-methoxy-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]butanamide;hydrochloride.
What is the SMILES notation for 4-amino-3-methoxy-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]butanamide;hydrochloride?
The canonical SMILES for 4-amino-3-methoxy-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]butanamide;hydrochloride is COC(CN)CC(=O)Nc1ccc(Sc2nncs2)cc1.Cl.
What is the InChIKey of 4-amino-3-methoxy-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]butanamide;hydrochloride?
The InChIKey is WPGSQZSVZOQHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2.ClH/c1-19-10(7-14)6-12(18)16-9-2-4-11(5-3-9)21-13-17-15-8-20-13;/h2-5,8,10H,6-7,14H2,1H3,(H,16,18);1H.
What are the key properties of 4-amino-3-methoxy-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]butanamide;hydrochloride?
4-amino-3-methoxy-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]butanamide;hydrochloride has a molecular weight of 360.89 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]butanamide;hydrochloride is sourced from PubChem (CID 120590715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).