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

C25H24FN9O2S3 — CID 24899824

IUPACN-[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
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6cc(F)ccc6c45)CC3)cc2)s1
InChIInChI=1S/C25H24FN9O2S3/c1-2-20-31-32-24(39-20)33-40(36,37)17-6-4-16(5-7-17)29-25(38)35-11-9-34(10-12-35)23-21-18-8-3-15(26)13-19(18)30-22(21)27-14-28-23/h3-8,13-14H,2,9-12H2,1H3,(H,29,38)(H,32,33)(H,27,28,30)
InChIKeyDRVJZILZZWMXHA-UHFFFAOYSA-N
MW597.73 g/mol
LogP3.98
Rot. Bonds6

About 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

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 (PubChem CID 24899824) has the molecular formula C25H24FN9O2S3 and a molecular weight of 597.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID24899824
Molecular FormulaC25H24FN9O2S3
Molecular Weight597.73 g/mol
Exact Mass597.12
IUPAC NameN-[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
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6cc(F)ccc6c45)CC3)cc2)s1
InChIInChI=1S/C25H24FN9O2S3/c1-2-20-31-32-24(39-20)33-40(36,37)17-6-4-16(5-7-17)29-25(38)35-11-9-34(10-12-35)23-21-18-8-3-15(26)13-19(18)30-22(21)27-14-28-23/h3-8,13-14H,2,9-12H2,1H3,(H,29,38)(H,32,33)(H,27,28,30)
InChIKeyDRVJZILZZWMXHA-UHFFFAOYSA-N
XLogP3.98
TPSA132.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.73
LogP ≤ 53.98
H-Bond Donors ≤ 53
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-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6cc(F)ccc6c45)CC3)cc2)s1.
What is the InChIKey of 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?
The InChIKey is DRVJZILZZWMXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN9O2S3/c1-2-20-31-32-24(39-20)33-40(36,37)17-6-4-16(5-7-17)29-25(38)35-11-9-34(10-12-35)23-21-18-8-3-15(26)13-19(18)30-22(21)27-14-28-23/h3-8,13-14H,2,9-12H2,1H3,(H,29,38)(H,32,33)(H,27,28,30).
What are the key properties of 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?
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 has a molecular weight of 597.73 g/mol, XLogP of 3.98, 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-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 24899824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).