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

C20H27F2N4O4PS — CID 143257706

IUPAC[4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone;formaldehyde
SMILESC=O.C=O.Cc1ccc(OC(C)C)c(C(=O)N2CCN(c3nnc(C(F)(F)P)s3)CC2)c1
InChIInChI=1S/C18H23F2N4O2PS.2CH2O/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;2*1-2/h4-5,10-11H,6-9,27H2,1-3H3;2*1H2
InChIKeyBNNISMNFLMPNLE-UHFFFAOYSA-N
MW488.50 g/mol
LogP3.15
Rot. Bonds5

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

[4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone;formaldehyde (PubChem CID 143257706) has the molecular formula C20H27F2N4O4PS and a molecular weight of 488.50 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;formaldehyde.

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;formaldehyde
PubChem CID143257706
Molecular FormulaC20H27F2N4O4PS
Molecular Weight488.50 g/mol
Exact Mass488.15
IUPAC Name[4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone;formaldehyde
SMILESC=O.C=O.Cc1ccc(OC(C)C)c(C(=O)N2CCN(c3nnc(C(F)(F)P)s3)CC2)c1
InChIInChI=1S/C18H23F2N4O2PS.2CH2O/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;2*1-2/h4-5,10-11H,6-9,27H2,1-3H3;2*1H2
InChIKeyBNNISMNFLMPNLE-UHFFFAOYSA-N
XLogP3.15
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;formaldehyde?
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;formaldehyde (CID 143257706) is [4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone;formaldehyde.
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;formaldehyde?
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;formaldehyde is C=O.C=O.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;formaldehyde?
The InChIKey is BNNISMNFLMPNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N4O2PS.2CH2O/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;2*1-2/h4-5,10-11H,6-9,27H2,1-3H3;2*1H2.
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;formaldehyde?
[4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone;formaldehyde has a molecular weight of 488.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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;formaldehyde is sourced from PubChem (CID 143257706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).