N-cyclopropyl-N-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

C17H22N4O2S2 — CID 8783333

IUPACN-cyclopropyl-N-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nnc(SCC(=O)c2cc(C)n(C)c2C)s1)C1CC1
InChIInChI=1S/C17H22N4O2S2/c1-5-15(23)21(12-6-7-12)16-18-19-17(25-16)24-9-14(22)13-8-10(2)20(4)11(13)3/h8,12H,5-7,9H2,1-4H3
InChIKeyQNQHLLQVFYMWGP-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.37
Rot. Bonds7

About N-cyclopropyl-N-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

N-cyclopropyl-N-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 8783333) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-cyclopropyl-N-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID8783333
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC NameN-cyclopropyl-N-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nnc(SCC(=O)c2cc(C)n(C)c2C)s1)C1CC1
InChIInChI=1S/C17H22N4O2S2/c1-5-15(23)21(12-6-7-12)16-18-19-17(25-16)24-9-14(22)13-8-10(2)20(4)11(13)3/h8,12H,5-7,9H2,1-4H3
InChIKeyQNQHLLQVFYMWGP-UHFFFAOYSA-N
XLogP3.37
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.37
H-Bond Donors ≤ 50
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-cyclopropyl-N-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-cyclopropyl-N-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (CID 8783333) is N-cyclopropyl-N-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-cyclopropyl-N-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-cyclopropyl-N-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)N(c1nnc(SCC(=O)c2cc(C)n(C)c2C)s1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is QNQHLLQVFYMWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-5-15(23)21(12-6-7-12)16-18-19-17(25-16)24-9-14(22)13-8-10(2)20(4)11(13)3/h8,12H,5-7,9H2,1-4H3.
What are the key properties of N-cyclopropyl-N-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
N-cyclopropyl-N-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 378.52 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 8783333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).