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

C21H27ClN4O2S — CID 4005673

IUPACN-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(2-ethylhexanoyl)pyrrolidine-2-carboxamide
SMILESCCCCC(CC)C(=O)N1CCCC1C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C21H27ClN4O2S/c1-3-5-8-14(4-2)20(28)26-12-7-11-17(26)18(27)23-21-25-24-19(29-21)15-9-6-10-16(22)13-15/h6,9-10,13-14,17H,3-5,7-8,11-12H2,1-2H3,(H,23,25,27)
InChIKeyUFPHYZWOCXHEPX-UHFFFAOYSA-N
MW434.99 g/mol
LogP5.00
Rot. Bonds8

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

N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(2-ethylhexanoyl)pyrrolidine-2-carboxamide (PubChem CID 4005673) has the molecular formula C21H27ClN4O2S and a molecular weight of 434.99 g/mol. Its IUPAC name is N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(2-ethylhexanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(2-ethylhexanoyl)pyrrolidine-2-carboxamide
PubChem CID4005673
Molecular FormulaC21H27ClN4O2S
Molecular Weight434.99 g/mol
Exact Mass434.15
IUPAC NameN-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(2-ethylhexanoyl)pyrrolidine-2-carboxamide
SMILESCCCCC(CC)C(=O)N1CCCC1C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C21H27ClN4O2S/c1-3-5-8-14(4-2)20(28)26-12-7-11-17(26)18(27)23-21-25-24-19(29-21)15-9-6-10-16(22)13-15/h6,9-10,13-14,17H,3-5,7-8,11-12H2,1-2H3,(H,23,25,27)
InChIKeyUFPHYZWOCXHEPX-UHFFFAOYSA-N
XLogP5.00
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.99
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(2-ethylhexanoyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-nonanoylpyrrolidine-2-carboxamide
CID 98396532
2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,6-dichlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 3966522
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 42757892
1-N-(3-bromophenyl)-2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758156
1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758005
1-(4-butoxybenzoyl)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 42662187
1-(3,5-dichlorobenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 42757512
1-(4-butylbenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 4656356
2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 3258483
1-(2-methylpropanoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
CID 45208616
(2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide
CID 7288689
(2R)-1-N-(3-chlorophenyl)-2-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-1,2-dicarboxamide
CID 51508255

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(2-ethylhexanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(2-ethylhexanoyl)pyrrolidine-2-carboxamide (CID 4005673) is N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(2-ethylhexanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(2-ethylhexanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(2-ethylhexanoyl)pyrrolidine-2-carboxamide is CCCCC(CC)C(=O)N1CCCC1C(=O)Nc1nnc(-c2cccc(Cl)c2)s1.
What is the InChIKey of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(2-ethylhexanoyl)pyrrolidine-2-carboxamide?
The InChIKey is UFPHYZWOCXHEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2S/c1-3-5-8-14(4-2)20(28)26-12-7-11-17(26)18(27)23-21-25-24-19(29-21)15-9-6-10-16(22)13-15/h6,9-10,13-14,17H,3-5,7-8,11-12H2,1-2H3,(H,23,25,27).
What are the key properties of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(2-ethylhexanoyl)pyrrolidine-2-carboxamide?
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(2-ethylhexanoyl)pyrrolidine-2-carboxamide has a molecular weight of 434.99 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(2-ethylhexanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 4005673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).