N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide

C20H27N5O2S — CID 46120119

IUPACN-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(=O)N1CCCC1C(=O)Nc1nnc(-c2ccc(N(C)C)cc2)s1
InChIInChI=1S/C20H27N5O2S/c1-13(2)12-17(26)25-11-5-6-16(25)18(27)21-20-23-22-19(28-20)14-7-9-15(10-8-14)24(3)4/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,21,23,27)
InChIKeyCISTZLRXBIVQLM-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.25
Rot. Bonds6

About N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide

N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide (PubChem CID 46120119) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
PubChem CID46120119
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC NameN-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(=O)N1CCCC1C(=O)Nc1nnc(-c2ccc(N(C)C)cc2)s1
InChIInChI=1S/C20H27N5O2S/c1-13(2)12-17(26)25-11-5-6-16(25)18(27)21-20-23-22-19(28-20)14-7-9-15(10-8-14)24(3)4/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,21,23,27)
InChIKeyCISTZLRXBIVQLM-UHFFFAOYSA-N
XLogP3.25
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-pentanoylpyrrolidine-2-carboxamide
CID 4241346
(2R)-1-benzoyl-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 7356490
1-(3,4-dichlorobenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 3464780
1-(4-butylbenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 3380813
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3,5,5-trimethylhexanoyl)pyrrolidine-2-carboxamide
CID 3912560
(2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide
CID 7288689
1-N-tert-butyl-2-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 3600547
(2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 93099947
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethylbenzoyl)pyrrolidine-2-carboxamide
CID 42757596
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 42757558
1-(2-chlorobenzoyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 42757702
(2R)-1-N-butyl-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 7412054

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide (CID 46120119) is N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide is CC(C)CC(=O)N1CCCC1C(=O)Nc1nnc(-c2ccc(N(C)C)cc2)s1.
What is the InChIKey of N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
The InChIKey is CISTZLRXBIVQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-13(2)12-17(26)25-11-5-6-16(25)18(27)21-20-23-22-19(28-20)14-7-9-15(10-8-14)24(3)4/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,21,23,27).
What are the key properties of N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide has a molecular weight of 401.54 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46120119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).