(2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

C15H18ClN3O2S2 — CID 100584231

IUPAC(2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)CSc1nnc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)s1
InChIInChI=1S/C15H18ClN3O2S2/c1-9(2)8-22-15-19-18-14(23-15)17-13(20)10(3)21-12-6-4-11(16)5-7-12/h4-7,9-10H,8H2,1-3H3,(H,17,18,20)/t10-/m1/s1
InChIKeyHRIYCIZFEALADJ-SNVBAGLBSA-N
MW371.92 g/mol
LogP4.35
Rot. Bonds7

About (2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

(2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 100584231) has the molecular formula C15H18ClN3O2S2 and a molecular weight of 371.92 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID100584231
Molecular FormulaC15H18ClN3O2S2
Molecular Weight371.92 g/mol
Exact Mass371.05
IUPAC Name(2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)CSc1nnc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)s1
InChIInChI=1S/C15H18ClN3O2S2/c1-9(2)8-22-15-19-18-14(23-15)17-13(20)10(3)21-12-6-4-11(16)5-7-12/h4-7,9-10H,8H2,1-3H3,(H,17,18,20)/t10-/m1/s1
InChIKeyHRIYCIZFEALADJ-SNVBAGLBSA-N
XLogP4.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.92
LogP ≤ 54.35
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-chlorophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100772933
2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 78525105
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)propanamide
CID 3327645
(2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100724473
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
(2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7858558
(2R)-2-(4-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2667682
(2S)-2-(4-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 92507886
2-(2-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 18864522
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)propanamide
CID 3327773
2-(4-bromophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133160369

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of (2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 100584231) is (2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for (2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is CC(C)CSc1nnc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)s1.
What is the InChIKey of (2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is HRIYCIZFEALADJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H18ClN3O2S2/c1-9(2)8-22-15-19-18-14(23-15)17-13(20)10(3)21-12-6-4-11(16)5-7-12/h4-7,9-10H,8H2,1-3H3,(H,17,18,20)/t10-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
(2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 371.92 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 100584231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).