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

C31H28F2N7O3S2- — CID 68956411

IUPAC5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole
SMILESO=C(Nc1nc(-c2ccc(CNS(=O)[O-])cc2)ns1)N(CCc1ncccn1)CCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H29F2N7O3S2/c32-25-10-6-22(7-11-25)27(23-8-12-26(33)13-9-23)14-18-40(19-15-28-34-16-1-17-35-28)31(41)38-30-37-29(39-44-30)24-4-2-21(3-5-24)20-36-45(42)43/h1-13,16-17,27,36H,14-15,18-20H2,(H,42,43)(H,37,38,39,41)/p-1
InChIKeyFUDRIRSOHGSMKV-UHFFFAOYSA-M
MW648.74 g/mol
LogP5.46
Rot. Bonds13

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

5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole (PubChem CID 68956411) has the molecular formula C31H28F2N7O3S2- and a molecular weight of 648.74 g/mol. Its IUPAC name is 5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole
PubChem CID68956411
Molecular FormulaC31H28F2N7O3S2-
Molecular Weight648.74 g/mol
Exact Mass648.17
IUPAC Name5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole
SMILESO=C(Nc1nc(-c2ccc(CNS(=O)[O-])cc2)ns1)N(CCc1ncccn1)CCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H29F2N7O3S2/c32-25-10-6-22(7-11-25)27(23-8-12-26(33)13-9-23)14-18-40(19-15-28-34-16-1-17-35-28)31(41)38-30-37-29(39-44-30)24-4-2-21(3-5-24)20-36-45(42)43/h1-13,16-17,27,36H,14-15,18-20H2,(H,42,43)(H,37,38,39,41)/p-1
InChIKeyFUDRIRSOHGSMKV-UHFFFAOYSA-M
XLogP5.46
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.74
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole (CID 68956411) is 5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole is O=C(Nc1nc(-c2ccc(CNS(=O)[O-])cc2)ns1)N(CCc1ncccn1)CCC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole?
The InChIKey is FUDRIRSOHGSMKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H29F2N7O3S2/c32-25-10-6-22(7-11-25)27(23-8-12-26(33)13-9-23)14-18-40(19-15-28-34-16-1-17-35-28)31(41)38-30-37-29(39-44-30)24-4-2-21(3-5-24)20-36-45(42)43/h1-13,16-17,27,36H,14-15,18-20H2,(H,42,43)(H,37,38,39,41)/p-1.
What are the key properties of 5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole?
5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole has a molecular weight of 648.74 g/mol, XLogP of 5.46, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole is sourced from PubChem (CID 68956411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).