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

C25H29FN10O2S3 — CID 59850036

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
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(N6CC[C@H](F)C6)c45)CC3)cc2)s1
InChIInChI=1S/C25H29FN10O2S3/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/h3-6,13,15-16H,2,7-12,14H2,1H3,(H,30,39)(H,32,33)(H,27,28,29)/t16-/m0/s1
InChIKeyYURDTUJGIHKDPA-INIZCTEOSA-N
MW616.77 g/mol
LogP3.24
Rot. Bonds7

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-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide (PubChem CID 59850036) has the molecular formula C25H29FN10O2S3 and a molecular weight of 616.77 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.

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
PubChem CID59850036
Molecular FormulaC25H29FN10O2S3
Molecular Weight616.77 g/mol
Exact Mass616.16
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
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(N6CC[C@H](F)C6)c45)CC3)cc2)s1
InChIInChI=1S/C25H29FN10O2S3/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/h3-6,13,15-16H,2,7-12,14H2,1H3,(H,30,39)(H,32,33)(H,27,28,29)/t16-/m0/s1
InChIKeyYURDTUJGIHKDPA-INIZCTEOSA-N
XLogP3.24
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.77
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 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-[5-[(3S)-3-fluoropyrrolidin-1-yl]-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-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide (CID 59850036) 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.
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?
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 is CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(N6CC[C@H](F)C6)c45)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?
The InChIKey is YURDTUJGIHKDPA-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29FN10O2S3/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/h3-6,13,15-16H,2,7-12,14H2,1H3,(H,30,39)(H,32,33)(H,27,28,29)/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-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide has a molecular weight of 616.77 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 59850036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).