N-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

C16H19N3OS2 — CID 47019626

IUPACN-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)N(c1nnc(SCCCc2ccccc2)s1)C1CC1
InChIInChI=1S/C16H19N3OS2/c1-12(20)19(14-9-10-14)15-17-18-16(22-15)21-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3
InChIKeyVYNFSTBOLFXLTR-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.78
Rot. Bonds7

About N-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

N-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 47019626) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is N-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID47019626
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC NameN-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)N(c1nnc(SCCCc2ccccc2)s1)C1CC1
InChIInChI=1S/C16H19N3OS2/c1-12(20)19(14-9-10-14)15-17-18-16(22-15)21-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3
InChIKeyVYNFSTBOLFXLTR-UHFFFAOYSA-N
XLogP3.78
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 47019626) is N-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)N(c1nnc(SCCCc2ccccc2)s1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is VYNFSTBOLFXLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-12(20)19(14-9-10-14)15-17-18-16(22-15)21-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3.
What are the key properties of N-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
N-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 333.48 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 47019626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).