N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

C21H18FN5O4S — CID 95070960

IUPACN-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1nnc([C@@H]2CCCN2C(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C21H18FN5O4S/c22-12-3-5-13(6-4-12)24-21(29)27-9-1-2-15(27)19-25-26-20(32-19)18(28)23-14-7-8-16-17(10-14)31-11-30-16/h3-8,10,15H,1-2,9,11H2,(H,23,28)(H,24,29)/t15-/m0/s1
InChIKeyCLNIUINWVQWFDJ-HNNXBMFYSA-N
MW455.47 g/mol
LogP4.03
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070960) has the molecular formula C21H18FN5O4S and a molecular weight of 455.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID95070960
Molecular FormulaC21H18FN5O4S
Molecular Weight455.47 g/mol
Exact Mass455.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1nnc([C@@H]2CCCN2C(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C21H18FN5O4S/c22-12-3-5-13(6-4-12)24-21(29)27-9-1-2-15(27)19-25-26-20(32-19)18(28)23-14-7-8-16-17(10-14)31-11-30-16/h3-8,10,15H,1-2,9,11H2,(H,23,28)(H,24,29)/t15-/m0/s1
InChIKeyCLNIUINWVQWFDJ-HNNXBMFYSA-N
XLogP4.03
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070959
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-[(3-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070977
N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(3,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070942
N-(1,3-benzodioxol-5-yl)-5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53006707
N-(1,3-benzodioxol-5-yl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072314
N-(1,3-benzodioxol-5-yl)-5-[1-(benzylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072572
N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072447
N-(3-fluorophenyl)-5-[(2R)-1-[(4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070543
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070467
N-(1,3-benzodioxol-5-yl)-5-[1-(furan-2-carbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072316
5-[(2R)-1-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070709
N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(2-ethoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070428

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95070960) is N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1nnc([C@@H]2CCCN2C(=O)Nc2ccc(F)cc2)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CLNIUINWVQWFDJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18FN5O4S/c22-12-3-5-13(6-4-12)24-21(29)27-9-1-2-15(27)19-25-26-20(32-19)18(28)23-14-7-8-16-17(10-14)31-11-30-16/h3-8,10,15H,1-2,9,11H2,(H,23,28)(H,24,29)/t15-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 455.47 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).