3-[[3,3-bis(4-fluorophenyl)propyl-(2-pyridin-2-ylethyl)carbamoyl]amino]-5-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole

C32H29F2N6O3S2- — CID 68961148

IUPAC3-[[3,3-bis(4-fluorophenyl)propyl-(2-pyridin-2-ylethyl)carbamoyl]amino]-5-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole
SMILESO=C(Nc1nsc(-c2ccc(CNS(=O)[O-])cc2)n1)N(CCc1ccccn1)CCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H30F2N6O3S2/c33-26-12-8-23(9-13-26)29(24-10-14-27(34)15-11-24)17-20-40(19-16-28-3-1-2-18-35-28)32(41)38-31-37-30(44-39-31)25-6-4-22(5-7-25)21-36-45(42)43/h1-15,18,29,36H,16-17,19-21H2,(H,42,43)(H,38,39,41)/p-1
InChIKeyVMYIXOQDROXJJL-UHFFFAOYSA-M
MW647.75 g/mol
LogP6.06
Rot. Bonds13

About 3-[[3,3-bis(4-fluorophenyl)propyl-(2-pyridin-2-ylethyl)carbamoyl]amino]-5-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole

3-[[3,3-bis(4-fluorophenyl)propyl-(2-pyridin-2-ylethyl)carbamoyl]amino]-5-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole (PubChem CID 68961148) has the molecular formula C32H29F2N6O3S2- and a molecular weight of 647.75 g/mol. Its IUPAC name is 3-[[3,3-bis(4-fluorophenyl)propyl-(2-pyridin-2-ylethyl)carbamoyl]amino]-5-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[[3,3-bis(4-fluorophenyl)propyl-(2-pyridin-2-ylethyl)carbamoyl]amino]-5-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole
PubChem CID68961148
Molecular FormulaC32H29F2N6O3S2-
Molecular Weight647.75 g/mol
Exact Mass647.17
IUPAC Name3-[[3,3-bis(4-fluorophenyl)propyl-(2-pyridin-2-ylethyl)carbamoyl]amino]-5-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole
SMILESO=C(Nc1nsc(-c2ccc(CNS(=O)[O-])cc2)n1)N(CCc1ccccn1)CCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H30F2N6O3S2/c33-26-12-8-23(9-13-26)29(24-10-14-27(34)15-11-24)17-20-40(19-16-28-3-1-2-18-35-28)32(41)38-31-37-30(44-39-31)25-6-4-22(5-7-25)21-36-45(42)43/h1-15,18,29,36H,16-17,19-21H2,(H,42,43)(H,38,39,41)/p-1
InChIKeyVMYIXOQDROXJJL-UHFFFAOYSA-M
XLogP6.06
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.75
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,3-bis(4-fluorophenyl)propyl-(2-pyridin-2-ylethyl)carbamoyl]amino]-5-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole?
The IUPAC name of 3-[[3,3-bis(4-fluorophenyl)propyl-(2-pyridin-2-ylethyl)carbamoyl]amino]-5-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole (CID 68961148) is 3-[[3,3-bis(4-fluorophenyl)propyl-(2-pyridin-2-ylethyl)carbamoyl]amino]-5-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-[[3,3-bis(4-fluorophenyl)propyl-(2-pyridin-2-ylethyl)carbamoyl]amino]-5-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole?
The canonical SMILES for 3-[[3,3-bis(4-fluorophenyl)propyl-(2-pyridin-2-ylethyl)carbamoyl]amino]-5-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole is O=C(Nc1nsc(-c2ccc(CNS(=O)[O-])cc2)n1)N(CCc1ccccn1)CCC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-[[3,3-bis(4-fluorophenyl)propyl-(2-pyridin-2-ylethyl)carbamoyl]amino]-5-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole?
The InChIKey is VMYIXOQDROXJJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H30F2N6O3S2/c33-26-12-8-23(9-13-26)29(24-10-14-27(34)15-11-24)17-20-40(19-16-28-3-1-2-18-35-28)32(41)38-31-37-30(44-39-31)25-6-4-22(5-7-25)21-36-45(42)43/h1-15,18,29,36H,16-17,19-21H2,(H,42,43)(H,38,39,41)/p-1.
What are the key properties of 3-[[3,3-bis(4-fluorophenyl)propyl-(2-pyridin-2-ylethyl)carbamoyl]amino]-5-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole?
3-[[3,3-bis(4-fluorophenyl)propyl-(2-pyridin-2-ylethyl)carbamoyl]amino]-5-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole has a molecular weight of 647.75 g/mol, XLogP of 6.06, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,3-bis(4-fluorophenyl)propyl-(2-pyridin-2-ylethyl)carbamoyl]amino]-5-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole is sourced from PubChem (CID 68961148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).