1-decanoyl-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

C24H34N4O3S — CID 3545548

IUPAC1-decanoyl-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCC(=O)N1CCCC1C(=O)Nc1nnc(-c2cccc(OC)c2)s1
InChIInChI=1S/C24H34N4O3S/c1-3-4-5-6-7-8-9-15-21(29)28-16-11-14-20(28)22(30)25-24-27-26-23(32-24)18-12-10-13-19(17-18)31-2/h10,12-13,17,20H,3-9,11,14-16H2,1-2H3,(H,25,27,30)
InChIKeyQHDILFNMPXKHCN-UHFFFAOYSA-N
MW458.63 g/mol
LogP5.28
Rot. Bonds12

About 1-decanoyl-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

1-decanoyl-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 3545548) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is 1-decanoyl-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-decanoyl-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID3545548
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC Name1-decanoyl-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCC(=O)N1CCCC1C(=O)Nc1nnc(-c2cccc(OC)c2)s1
InChIInChI=1S/C24H34N4O3S/c1-3-4-5-6-7-8-9-15-21(29)28-16-11-14-20(28)22(30)25-24-27-26-23(32-24)18-12-10-13-19(17-18)31-2/h10,12-13,17,20H,3-9,11,14-16H2,1-2H3,(H,25,27,30)
InChIKeyQHDILFNMPXKHCN-UHFFFAOYSA-N
XLogP5.28
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-decanoyl-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-decanoyl-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 3545548) is 1-decanoyl-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-decanoyl-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-decanoyl-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is CCCCCCCCCC(=O)N1CCCC1C(=O)Nc1nnc(-c2cccc(OC)c2)s1.
What is the InChIKey of 1-decanoyl-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is QHDILFNMPXKHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-3-4-5-6-7-8-9-15-21(29)28-16-11-14-20(28)22(30)25-24-27-26-23(32-24)18-12-10-13-19(17-18)31-2/h10,12-13,17,20H,3-9,11,14-16H2,1-2H3,(H,25,27,30).
What are the key properties of 1-decanoyl-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
1-decanoyl-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 458.63 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decanoyl-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 3545548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).