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

C21H23N9O2S3 — CID 25063083

IUPACN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]ccc45)CC3)cc2)s1
InChIInChI=1S/C21H23N9O2S3/c1-2-17-26-27-20(34-17)28-35(31,32)15-5-3-14(4-6-15)25-21(33)30-11-9-29(10-12-30)19-16-7-8-22-18(16)23-13-24-19/h3-8,13H,2,9-12H2,1H3,(H,25,33)(H,27,28)(H,22,23,24)
InChIKeyIPAKWMMTKONMJV-UHFFFAOYSA-N
MW529.68 g/mol
LogP2.69
Rot. Bonds6

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

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide (PubChem CID 25063083) has the molecular formula C21H23N9O2S3 and a molecular weight of 529.68 g/mol. Its IUPAC name is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide
PubChem CID25063083
Molecular FormulaC21H23N9O2S3
Molecular Weight529.68 g/mol
Exact Mass529.11
IUPAC NameN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]ccc45)CC3)cc2)s1
InChIInChI=1S/C21H23N9O2S3/c1-2-17-26-27-20(34-17)28-35(31,32)15-5-3-14(4-6-15)25-21(33)30-11-9-29(10-12-30)19-16-7-8-22-18(16)23-13-24-19/h3-8,13H,2,9-12H2,1H3,(H,25,33)(H,27,28)(H,22,23,24)
InChIKeyIPAKWMMTKONMJV-UHFFFAOYSA-N
XLogP2.69
TPSA132.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.68
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide with MolForge

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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-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide?
The IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide (CID 25063083) is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]ccc45)CC3)cc2)s1.
What is the InChIKey of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide?
The InChIKey is IPAKWMMTKONMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O2S3/c1-2-17-26-27-20(34-17)28-35(31,32)15-5-3-14(4-6-15)25-21(33)30-11-9-29(10-12-30)19-16-7-8-22-18(16)23-13-24-19/h3-8,13H,2,9-12H2,1H3,(H,25,33)(H,27,28)(H,22,23,24).
What are the key properties of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide?
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide has a molecular weight of 529.68 g/mol, XLogP of 2.69, 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-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 25063083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).