N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[7-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carbothioamide

C24H23F3N8O2S3 — CID 25059939

IUPACN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[7-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carbothioamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5cc(C(F)(F)F)ccc45)CC3)cc2)s1
InChIInChI=1S/C24H23F3N8O2S3/c1-2-20-31-32-22(39-20)33-40(36,37)17-6-4-16(5-7-17)30-23(38)35-11-9-34(10-12-35)21-18-8-3-15(24(25,26)27)13-19(18)28-14-29-21/h3-8,13-14H,2,9-12H2,1H3,(H,30,38)(H,32,33)
InChIKeyDUCOIOCBPJWJCL-UHFFFAOYSA-N
MW608.70 g/mol
LogP4.38
Rot. Bonds6

About N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[7-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carbothioamide

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[7-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carbothioamide (PubChem CID 25059939) has the molecular formula C24H23F3N8O2S3 and a molecular weight of 608.70 g/mol. Its IUPAC name is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[7-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[7-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carbothioamide
PubChem CID25059939
Molecular FormulaC24H23F3N8O2S3
Molecular Weight608.70 g/mol
Exact Mass608.11
IUPAC NameN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[7-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carbothioamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5cc(C(F)(F)F)ccc45)CC3)cc2)s1
InChIInChI=1S/C24H23F3N8O2S3/c1-2-20-31-32-22(39-20)33-40(36,37)17-6-4-16(5-7-17)30-23(38)35-11-9-34(10-12-35)21-18-8-3-15(24(25,26)27)13-19(18)28-14-29-21/h3-8,13-14H,2,9-12H2,1H3,(H,30,38)(H,32,33)
InChIKeyDUCOIOCBPJWJCL-UHFFFAOYSA-N
XLogP4.38
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.70
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[7-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carbothioamide?
The IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[7-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carbothioamide (CID 25059939) is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[7-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[7-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[7-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carbothioamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5cc(C(F)(F)F)ccc45)CC3)cc2)s1.
What is the InChIKey of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[7-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carbothioamide?
The InChIKey is DUCOIOCBPJWJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O2S3/c1-2-20-31-32-22(39-20)33-40(36,37)17-6-4-16(5-7-17)30-23(38)35-11-9-34(10-12-35)21-18-8-3-15(24(25,26)27)13-19(18)28-14-29-21/h3-8,13-14H,2,9-12H2,1H3,(H,30,38)(H,32,33).
What are the key properties of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[7-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carbothioamide?
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[7-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carbothioamide has a molecular weight of 608.70 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[7-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 25059939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).