N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide

C21H21FN4O3S3 — CID 4653491

IUPACN-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1nnc(SCc2cccc(F)c2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H21FN4O3S3/c22-17-6-4-5-15(13-17)14-30-21-25-24-20(31-21)23-19(27)16-7-9-18(10-8-16)32(28,29)26-11-2-1-3-12-26/h4-10,13H,1-3,11-12,14H2,(H,23,24,27)
InChIKeyWODGQLXVDOJATR-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.40
Rot. Bonds7

About N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide

N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 4653491) has the molecular formula C21H21FN4O3S3 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
PubChem CID4653491
Molecular FormulaC21H21FN4O3S3
Molecular Weight492.62 g/mol
Exact Mass492.08
IUPAC NameN-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1nnc(SCc2cccc(F)c2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H21FN4O3S3/c22-17-6-4-5-15(13-17)14-30-21-25-24-20(31-21)23-19(27)16-7-9-18(10-8-16)32(28,29)26-11-2-1-3-12-26/h4-10,13H,1-3,11-12,14H2,(H,23,24,27)
InChIKeyWODGQLXVDOJATR-UHFFFAOYSA-N
XLogP4.40
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide (CID 4653491) is N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide is O=C(Nc1nnc(SCc2cccc(F)c2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is WODGQLXVDOJATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S3/c22-17-6-4-5-15(13-17)14-30-21-25-24-20(31-21)23-19(27)16-7-9-18(10-8-16)32(28,29)26-11-2-1-3-12-26/h4-10,13H,1-3,11-12,14H2,(H,23,24,27).
What are the key properties of N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide?
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 492.62 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4653491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).