(2R)-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide

C21H21N3O2S2 — CID 83289714

IUPAC(2R)-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1nnc(SCCCOc2ccccc2)s1)C1C[C@H]1c1ccccc1
InChIInChI=1S/C21H21N3O2S2/c25-19(18-14-17(18)15-8-3-1-4-9-15)22-20-23-24-21(28-20)27-13-7-12-26-16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2,(H,22,23,25)/t17-,18?/m0/s1
InChIKeyLZVKGSYXBMLDHH-ZENAZSQFSA-N
MW411.55 g/mol
LogP4.84
Rot. Bonds9

About (2R)-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide

(2R)-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 83289714) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (2R)-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide
PubChem CID83289714
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name(2R)-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1nnc(SCCCOc2ccccc2)s1)C1C[C@H]1c1ccccc1
InChIInChI=1S/C21H21N3O2S2/c25-19(18-14-17(18)15-8-3-1-4-9-15)22-20-23-24-21(28-20)27-13-7-12-26-16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2,(H,22,23,25)/t17-,18?/m0/s1
InChIKeyLZVKGSYXBMLDHH-ZENAZSQFSA-N
XLogP4.84
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of (2R)-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide (CID 83289714) is (2R)-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for (2R)-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for (2R)-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide is O=C(Nc1nnc(SCCCOc2ccccc2)s1)C1C[C@H]1c1ccccc1.
What is the InChIKey of (2R)-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is LZVKGSYXBMLDHH-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c25-19(18-14-17(18)15-8-3-1-4-9-15)22-20-23-24-21(28-20)27-13-7-12-26-16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2,(H,22,23,25)/t17-,18?/m0/s1.
What are the key properties of (2R)-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide?
(2R)-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 83289714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).