N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide

C18H22N4O3S2 — CID 7096122

IUPACN-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCCC3)s2)cc1
InChIInChI=1S/C18H22N4O3S2/c1-12(2)25-14-7-5-13(6-8-14)16(24)19-17-20-21-18(27-17)26-11-15(23)22-9-3-4-10-22/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,20,24)
InChIKeyRTVVAQMRFWLXNK-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.29
Rot. Bonds7

About N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide

N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 7096122) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
PubChem CID7096122
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC NameN-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCCC3)s2)cc1
InChIInChI=1S/C18H22N4O3S2/c1-12(2)25-14-7-5-13(6-8-14)16(24)19-17-20-21-18(27-17)26-11-15(23)22-9-3-4-10-22/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,20,24)
InChIKeyRTVVAQMRFWLXNK-UHFFFAOYSA-N
XLogP3.29
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide (CID 7096122) is N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCCC3)s2)cc1.
What is the InChIKey of N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide?
The InChIKey is RTVVAQMRFWLXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-12(2)25-14-7-5-13(6-8-14)16(24)19-17-20-21-18(27-17)26-11-15(23)22-9-3-4-10-22/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,20,24).
What are the key properties of N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide?
N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 406.53 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 7096122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).