(2S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

C20H27N3O2S2 — CID 100722587

IUPAC(2S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
SMILESCC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1nnc(SCC(C)C)s1
InChIInChI=1S/C20H27N3O2S2/c1-4-17(25-16-10-9-14-7-5-6-8-15(14)11-16)18(24)21-19-22-23-20(27-19)26-12-13(2)3/h9-11,13,17H,4-8,12H2,1-3H3,(H,21,22,24)/t17-/m0/s1
InChIKeyLKOAZNYRPZVYRP-KRWDZBQOSA-N
MW405.59 g/mol
LogP4.96
Rot. Bonds8

About (2S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

(2S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide (PubChem CID 100722587) has the molecular formula C20H27N3O2S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is (2S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide.

Molecular Properties

Compound Name(2S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
PubChem CID100722587
Molecular FormulaC20H27N3O2S2
Molecular Weight405.59 g/mol
Exact Mass405.15
IUPAC Name(2S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
SMILESCC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1nnc(SCC(C)C)s1
InChIInChI=1S/C20H27N3O2S2/c1-4-17(25-16-10-9-14-7-5-6-8-15(14)11-16)18(24)21-19-22-23-20(27-19)26-12-13(2)3/h9-11,13,17H,4-8,12H2,1-3H3,(H,21,22,24)/t17-/m0/s1
InChIKeyLKOAZNYRPZVYRP-KRWDZBQOSA-N
XLogP4.96
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.96
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
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
(2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100584148
(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 1252669
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
CID 842074
(2S)-2-(4-methoxyphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100601405
2-(4-ethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133235749
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide
CID 100633655
2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133163990
(2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100584231
2-naphthalen-2-yloxy-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133199985

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide?
The IUPAC name of (2S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide (CID 100722587) is (2S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide.
What is the SMILES notation for (2S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide?
The canonical SMILES for (2S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide is CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1nnc(SCC(C)C)s1.
What is the InChIKey of (2S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide?
The InChIKey is LKOAZNYRPZVYRP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N3O2S2/c1-4-17(25-16-10-9-14-7-5-6-8-15(14)11-16)18(24)21-19-22-23-20(27-19)26-12-13(2)3/h9-11,13,17H,4-8,12H2,1-3H3,(H,21,22,24)/t17-/m0/s1.
What are the key properties of (2S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide?
(2S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide has a molecular weight of 405.59 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide is sourced from PubChem (CID 100722587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).