(2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide

C18H25N3O2S2 — CID 100584148

IUPAC(2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1nnc(SCC(C)C)s1
InChIInChI=1S/C18H25N3O2S2/c1-6-14(23-15-9-12(4)7-8-13(15)5)16(22)19-17-20-21-18(25-17)24-10-11(2)3/h7-9,11,14H,6,10H2,1-5H3,(H,19,20,22)/t14-/m0/s1
InChIKeyMWIJDBWOMAXTIU-AWEZNQCLSA-N
MW379.55 g/mol
LogP4.70
Rot. Bonds8

About (2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide

(2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 100584148) has the molecular formula C18H25N3O2S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID100584148
Molecular FormulaC18H25N3O2S2
Molecular Weight379.55 g/mol
Exact Mass379.14
IUPAC Name(2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1nnc(SCC(C)C)s1
InChIInChI=1S/C18H25N3O2S2/c1-6-14(23-15-9-12(4)7-8-13(15)5)16(22)19-17-20-21-18(25-17)24-10-11(2)3/h7-9,11,14H,6,10H2,1-5H3,(H,19,20,22)/t14-/m0/s1
InChIKeyMWIJDBWOMAXTIU-AWEZNQCLSA-N
XLogP4.70
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100724473
(2S)-2-(2,4-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 99719042
2-(4-fluorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133184293
2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133210191
methyl 2-[[5-[2-(2,5-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133161826
methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100539340
(2S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100722587
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,5-dimethylphenoxy)propanamide
CID 133201588
(2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100503706
2-(2,3-dimethylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133209939
2-(2,5-dimethylphenoxy)-N-(2-methylpropyl)butanamide
CID 53284304
2-(2-fluorophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 18864456

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of (2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 100584148) is (2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for (2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for (2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide is CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1nnc(SCC(C)C)s1.
What is the InChIKey of (2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is MWIJDBWOMAXTIU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O2S2/c1-6-14(23-15-9-12(4)7-8-13(15)5)16(22)19-17-20-21-18(25-17)24-10-11(2)3/h7-9,11,14H,6,10H2,1-5H3,(H,19,20,22)/t14-/m0/s1.
What are the key properties of (2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide?
(2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 379.55 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 100584148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).