N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;yttrium

C26H26N9O2S3Y- — CID 59784131

IUPACN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;yttrium
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6c[c-]c(C)cc6c45)CC3)cc2)s1.[Y]
InChIInChI=1S/C26H26N9O2S3.Y/c1-3-21-31-32-25(39-21)33-40(36,37)18-7-5-17(6-8-18)29-26(38)35-12-10-34(11-13-35)24-22-19-14-16(2)4-9-20(19)30-23(22)27-15-28-24;/h5-9,14-15H,3,10-13H2,1-2H3,(H,29,38)(H,32,33)(H,27,28,30);/q-1;
InChIKeyWIKCEUYIIDKVNX-UHFFFAOYSA-N
MW681.66 g/mol
LogP3.95
Rot. Bonds6

About N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;yttrium

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;yttrium (PubChem CID 59784131) has the molecular formula C26H26N9O2S3Y- and a molecular weight of 681.66 g/mol. Its IUPAC name is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;yttrium.

Molecular Properties

Compound NameN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;yttrium
PubChem CID59784131
Molecular FormulaC26H26N9O2S3Y-
Molecular Weight681.66 g/mol
Exact Mass681.04
IUPAC NameN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;yttrium
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6c[c-]c(C)cc6c45)CC3)cc2)s1.[Y]
InChIInChI=1S/C26H26N9O2S3.Y/c1-3-21-31-32-25(39-21)33-40(36,37)18-7-5-17(6-8-18)29-26(38)35-12-10-34(11-13-35)24-22-19-14-16(2)4-9-20(19)30-23(22)27-15-28-24;/h5-9,14-15H,3,10-13H2,1-2H3,(H,29,38)(H,32,33)(H,27,28,30);/q-1;
InChIKeyWIKCEUYIIDKVNX-UHFFFAOYSA-N
XLogP3.95
TPSA132.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.66
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
(6R)-6-methyl-3-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720613
4-[[4-(3-Ethylpyrazolo[3,4-b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 70691239
1-(4-methylsulfonylphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 145977670
N,N-diethyl-3-(pyridin-3-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide
CID 6412575
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
CID 24899823
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-carboxamide
CID 25059172
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 25059173
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
4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide
CID 25059419

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;yttrium?
The IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;yttrium (CID 59784131) is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;yttrium.
What is the SMILES notation for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;yttrium?
The canonical SMILES for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;yttrium is CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6c[c-]c(C)cc6c45)CC3)cc2)s1.[Y].
What is the InChIKey of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;yttrium?
The InChIKey is WIKCEUYIIDKVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N9O2S3.Y/c1-3-21-31-32-25(39-21)33-40(36,37)18-7-5-17(6-8-18)29-26(38)35-12-10-34(11-13-35)24-22-19-14-16(2)4-9-20(19)30-23(22)27-15-28-24;/h5-9,14-15H,3,10-13H2,1-2H3,(H,29,38)(H,32,33)(H,27,28,30);/q-1;.
What are the key properties of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;yttrium?
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;yttrium has a molecular weight of 681.66 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 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-(6-methyl-7,9-dihydropyrimido[4,5-b]indol-7-id-4-yl)piperazine-1-carbothioamide;yttrium is sourced from PubChem (CID 59784131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).