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

C31H30N7O3S2- — CID 68960629

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

5-[[3,3-diphenylpropyl(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole (PubChem CID 68960629) has the molecular formula C31H30N7O3S2- and a molecular weight of 612.76 g/mol. Its IUPAC name is 5-[[3,3-diphenylpropyl(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole.

Molecular Properties

• Compound Name: 5-[[3,3-diphenylpropyl(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole
• PubChem CID: 68960629
• Molecular Formula: C31H30N7O3S2-
• Molecular Weight: 612.76 g/mol
• Exact Mass: 612.19
• IUPAC Name: 5-[[3,3-diphenylpropyl(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole
• SMILES: O=C(Nc1nc(-c2ccc(CNS(=O)[O-])cc2)ns1)N(CCc1ncccn1)CCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H31N7O3S2/c39-31(36-30-35-29(37-42-30)26-14-12-23(13-15-26)22-34-43(40)41)38(21-17-28-32-18-7-19-33-28)20-16-27(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-15,18-19,27,34H,16-17,20-22H2,(H,40,41)(H,35,36,37,39)/p-1
• InChIKey: BFQPYYUEFIGODL-UHFFFAOYSA-M
• XLogP: 5.18
• TPSA: 136.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.76
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3,3-diphenylpropyl(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole?

The IUPAC name of 5-[[3,3-diphenylpropyl(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole (CID 68960629) is 5-[[3,3-diphenylpropyl(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole.

What is the SMILES notation for 5-[[3,3-diphenylpropyl(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole?

The canonical SMILES for 5-[[3,3-diphenylpropyl(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(c1ccccc1)c1ccccc1.

What is the InChIKey of 5-[[3,3-diphenylpropyl(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole?

The InChIKey is BFQPYYUEFIGODL-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H31N7O3S2/c39-31(36-30-35-29(37-42-30)26-14-12-23(13-15-26)22-34-43(40)41)38(21-17-28-32-18-7-19-33-28)20-16-27(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-15,18-19,27,34H,16-17,20-22H2,(H,40,41)(H,35,36,37,39)/p-1.

What are the key properties of 5-[[3,3-diphenylpropyl(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole?

5-[[3,3-diphenylpropyl(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole has a molecular weight of 612.76 g/mol, XLogP of 5.18, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,3-diphenylpropyl(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole is sourced from PubChem (CID 68960629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).