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

C18H23ClN4OS — CID 4611709

IUPACN-butyl-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCCCCNC(=O)C1CCCN1c1nc(Cc2ccc(Cl)cc2)ns1
InChIInChI=1S/C18H23ClN4OS/c1-2-3-10-20-17(24)15-5-4-11-23(15)18-21-16(22-25-18)12-13-6-8-14(19)9-7-13/h6-9,15H,2-5,10-12H2,1H3,(H,20,24)
InChIKeyUUOBZHDBHOGXKT-UHFFFAOYSA-N
MW378.93 g/mol
LogP3.67
Rot. Bonds7

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

N-butyl-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 4611709) has the molecular formula C18H23ClN4OS and a molecular weight of 378.93 g/mol. Its IUPAC name is N-butyl-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
PubChem CID4611709
Molecular FormulaC18H23ClN4OS
Molecular Weight378.93 g/mol
Exact Mass378.13
IUPAC NameN-butyl-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCCCCNC(=O)C1CCCN1c1nc(Cc2ccc(Cl)cc2)ns1
InChIInChI=1S/C18H23ClN4OS/c1-2-3-10-20-17(24)15-5-4-11-23(15)18-21-16(22-25-18)12-13-6-8-14(19)9-7-13/h6-9,15H,2-5,10-12H2,1H3,(H,20,24)
InChIKeyUUOBZHDBHOGXKT-UHFFFAOYSA-N
XLogP3.67
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpyrrolidine-2-carboxamide
CID 7296377
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
CID 3279163
1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 42775734
(2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 7249412
1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 3283685
(2S)-N-(4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 7361583
(2R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2R)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
CID 7283465
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpiperidine-4-carboxamide
CID 3963425
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 42775758
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 4041273
(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-pentylpiperidine-3-carboxamide
CID 7499362
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-hexylpiperidine-3-carboxamide
CID 5131032

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-butyl-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide (CID 4611709) is N-butyl-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-butyl-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-butyl-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide is CCCCNC(=O)C1CCCN1c1nc(Cc2ccc(Cl)cc2)ns1.
What is the InChIKey of N-butyl-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is UUOBZHDBHOGXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4OS/c1-2-3-10-20-17(24)15-5-4-11-23(15)18-21-16(22-25-18)12-13-6-8-14(19)9-7-13/h6-9,15H,2-5,10-12H2,1H3,(H,20,24).
What are the key properties of N-butyl-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide?
N-butyl-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 378.93 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 4611709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).