[4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone

C18H23F2N4O2PS — CID 143257707

IUPAC[4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone
SMILESCc1ccc(OC(C)C)c(C(=O)N2CCN(c3nnc(C(F)(F)P)s3)CC2)c1
InChIInChI=1S/C18H23F2N4O2PS/c1-11(2)26-14-5-4-12(3)10-13(14)15(25)23-6-8-24(9-7-23)17-22-21-16(28-17)18(19,20)27/h4-5,10-11H,6-9,27H2,1-3H3
InChIKeyRVYXDMLQARZLAK-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.52
Rot. Bonds5

About [4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone

[4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone (PubChem CID 143257707) has the molecular formula C18H23F2N4O2PS and a molecular weight of 428.45 g/mol. Its IUPAC name is [4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone
PubChem CID143257707
Molecular FormulaC18H23F2N4O2PS
Molecular Weight428.45 g/mol
Exact Mass428.12
IUPAC Name[4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone
SMILESCc1ccc(OC(C)C)c(C(=O)N2CCN(c3nnc(C(F)(F)P)s3)CC2)c1
InChIInChI=1S/C18H23F2N4O2PS/c1-11(2)26-14-5-4-12(3)10-13(14)15(25)23-6-8-24(9-7-23)17-22-21-16(28-17)18(19,20)27/h4-5,10-11H,6-9,27H2,1-3H3
InChIKeyRVYXDMLQARZLAK-UHFFFAOYSA-N
XLogP3.52
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone?
The IUPAC name of [4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone (CID 143257707) is [4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone is Cc1ccc(OC(C)C)c(C(=O)N2CCN(c3nnc(C(F)(F)P)s3)CC2)c1.
What is the InChIKey of [4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone?
The InChIKey is RVYXDMLQARZLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N4O2PS/c1-11(2)26-14-5-4-12(3)10-13(14)15(25)23-6-8-24(9-7-23)17-22-21-16(28-17)18(19,20)27/h4-5,10-11H,6-9,27H2,1-3H3.
What are the key properties of [4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone?
[4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone has a molecular weight of 428.45 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 143257707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).