N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-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

C49H52F4N18O4S6 — CID 158445135

IUPACN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-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
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(N6CC[C@H](F)C6)c45)CC3)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5cc(C(F)(F)F)ccc45)CC3)cc2)s1
InChIInChI=1S/C25H29FN10O2S3.C24H23F3N8O2S3/c1-2-20-31-32-24(40-20)33-41(37,38)18-5-3-17(4-6-18)30-25(39)35-11-9-34(10-12-35)23-21-19(36-8-7-16(26)14-36)13-27-22(21)28-15-29-23;1-2-20-31-32-22(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/h3-6,13,15-16H,2,7-12,14H2,1H3,(H,30,39)(H,32,33)(H,27,28,29);3-8,13-14H,2,9-12H2,1H3,(H,30,38)(H,32,33)/t16-;/m0./s1
InChIKeyHDHLAHRZMDZJQA-NTISSMGPSA-N
MW1225.47 g/mol
LogP7.62
Rot. Bonds13

About N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-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

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-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 158445135) has the molecular formula C49H52F4N18O4S6 and a molecular weight of 1225.47 g/mol. Its IUPAC name is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-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.

Molecular Properties

Compound NameN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-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 CID158445135
Molecular FormulaC49H52F4N18O4S6
Molecular Weight1225.47 g/mol
Exact Mass1224.27
IUPAC NameN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-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
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(N6CC[C@H](F)C6)c45)CC3)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5cc(C(F)(F)F)ccc45)CC3)cc2)s1
InChIInChI=1S/C25H29FN10O2S3.C24H23F3N8O2S3/c1-2-20-31-32-24(40-20)33-41(37,38)18-5-3-17(4-6-18)30-25(39)35-11-9-34(10-12-35)23-21-19(36-8-7-16(26)14-36)13-27-22(21)28-15-29-23;1-2-20-31-32-22(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/h3-6,13,15-16H,2,7-12,14H2,1H3,(H,30,39)(H,32,33)(H,27,28,29);3-8,13-14H,2,9-12H2,1H3,(H,30,38)(H,32,33)/t16-;/m0./s1
InChIKeyHDHLAHRZMDZJQA-NTISSMGPSA-N
XLogP7.62
TPSA251.51 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.47
LogP ≤ 57.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-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 with MolForge

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Related Compounds

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide
CID 24899824
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
CID 25059418
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
CID 59850036
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
CID 72578305
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[6-methyl-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioamide
CID 143666883
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-methylpiperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbothioamide;N-[4-[[7-(trifluoromethyl)quinazolin-4-yl]amino]phenyl]sulfonylacetamide;N-[4-[[4-[7-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide
CID 158326027
bis(4-(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);bis(4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide);N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide
CID 158385633
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-(4-methylpiperazin-1-yl)-2-sulfanylideneethyl]benzenesulfonamide;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-piperazin-1-yl-2-sulfanylideneethyl)benzenesulfonamide;N-[4-[2-[4-(7-methylquinazolin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;N-[4-[[7-(trifluoromethyl)quinazolin-4-yl]amino]phenyl]sulfonylacetamide
CID 160158033
4-(2-chloropyrimidin-4-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide;4-(6-chloropyrimidin-4-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide;4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
CID 160312031
10-(Benzenesulfonyl)-3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 159575013
4-[5-[1,3-dimethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide
CID 162585164
N-(1-benzothiophen-2-yl)-6-(cyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;4-[[6-(cyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N,N-dimethylbenzenesulfonamide;N-[6-(cyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine;N-[6-(cyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]thieno[2,3-b]pyridin-2-amine
CID 123691717

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-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?
The IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-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 (CID 158445135) is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-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.
What is the SMILES notation for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-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?
The canonical SMILES for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-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 is CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(N6CC[C@H](F)C6)c45)CC3)cc2)s1.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-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-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?
The InChIKey is HDHLAHRZMDZJQA-NTISSMGPSA-N. The full InChI is InChI=1S/C25H29FN10O2S3.C24H23F3N8O2S3/c1-2-20-31-32-24(40-20)33-41(37,38)18-5-3-17(4-6-18)30-25(39)35-11-9-34(10-12-35)23-21-19(36-8-7-16(26)14-36)13-27-22(21)28-15-29-23;1-2-20-31-32-22(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/h3-6,13,15-16H,2,7-12,14H2,1H3,(H,30,39)(H,32,33)(H,27,28,29);3-8,13-14H,2,9-12H2,1H3,(H,30,38)(H,32,33)/t16-;/m0./s1.
What are the key properties of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-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?
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-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 1225.47 g/mol, XLogP of 7.62, 13 rotatable bonds, 5 hydrogen bond donors, and 19 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-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-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 is sourced from PubChem (CID 158445135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).