N-(4-chlorophenyl)-5-[(2R)-1-(3-methoxypropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

C18H22ClN5O3S — CID 95070647

IUPACN-(4-chlorophenyl)-5-[(2R)-1-(3-methoxypropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCCNC(=O)N1CCC[C@@H]1c1nnc(C(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C18H22ClN5O3S/c1-27-11-3-9-20-18(26)24-10-2-4-14(24)16-22-23-17(28-16)15(25)21-13-7-5-12(19)6-8-13/h5-8,14H,2-4,9-11H2,1H3,(H,20,26)(H,21,25)/t14-/m1/s1
InChIKeySAMJDPCTCVCYME-CQSZACIVSA-N
MW423.93 g/mol
LogP3.33
Rot. Bonds7

About N-(4-chlorophenyl)-5-[(2R)-1-(3-methoxypropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

N-(4-chlorophenyl)-5-[(2R)-1-(3-methoxypropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070647) has the molecular formula C18H22ClN5O3S and a molecular weight of 423.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[(2R)-1-(3-methoxypropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-[(2R)-1-(3-methoxypropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID95070647
Molecular FormulaC18H22ClN5O3S
Molecular Weight423.93 g/mol
Exact Mass423.11
IUPAC NameN-(4-chlorophenyl)-5-[(2R)-1-(3-methoxypropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCCNC(=O)N1CCC[C@@H]1c1nnc(C(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C18H22ClN5O3S/c1-27-11-3-9-20-18(26)24-10-2-4-14(24)16-22-23-17(28-16)15(25)21-13-7-5-12(19)6-8-13/h5-8,14H,2-4,9-11H2,1H3,(H,20,26)(H,21,25)/t14-/m1/s1
InChIKeySAMJDPCTCVCYME-CQSZACIVSA-N
XLogP3.33
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2R)-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070750
N-(4-chlorophenyl)-5-[(2S)-1-[[(2R)-oxolan-2-yl]methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070847
N-(4-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070605
N-(4-chlorophenyl)-5-[1-(cyclohexylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072432
N-(4-chlorophenyl)-5-[(2R)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070637
5-[(2S)-1-(3-ethoxypropylcarbamoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070584
ethyl 3-[[(2S)-2-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate
CID 95070630
N-(3,4-difluorophenyl)-5-[(2R)-1-(2-methylpropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071073
N-(3,4-difluorophenyl)-5-[(2R)-1-(2-phenylethylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071007
N-phenyl-5-[1-(phenylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072507
N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072447
N-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072169

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[(2R)-1-(3-methoxypropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-[(2R)-1-(3-methoxypropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95070647) is N-(4-chlorophenyl)-5-[(2R)-1-(3-methoxypropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-[(2R)-1-(3-methoxypropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-[(2R)-1-(3-methoxypropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is COCCCNC(=O)N1CCC[C@@H]1c1nnc(C(=O)Nc2ccc(Cl)cc2)s1.
What is the InChIKey of N-(4-chlorophenyl)-5-[(2R)-1-(3-methoxypropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is SAMJDPCTCVCYME-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22ClN5O3S/c1-27-11-3-9-20-18(26)24-10-2-4-14(24)16-22-23-17(28-16)15(25)21-13-7-5-12(19)6-8-13/h5-8,14H,2-4,9-11H2,1H3,(H,20,26)(H,21,25)/t14-/m1/s1.
What are the key properties of N-(4-chlorophenyl)-5-[(2R)-1-(3-methoxypropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-chlorophenyl)-5-[(2R)-1-(3-methoxypropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 423.93 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-[(2R)-1-(3-methoxypropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).