N-(3-chlorophenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide

C17H18ClN7S — CID 162665118

IUPACN-(3-chlorophenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide
SMILESS=C(Nc1cccc(Cl)c1)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIInChI=1S/C17H18ClN7S/c18-11-2-1-3-13(8-11)23-17(26)25-6-4-12(5-7-25)22-15-14-9-21-24-16(14)20-10-19-15/h1-3,8-10,12H,4-7H2,(H,23,26)(H2,19,20,21,22,24)
InChIKeyWYGSLCFDTOESHJ-UHFFFAOYSA-N
MW387.90 g/mol
LogP3.28
Rot. Bonds3

About N-(3-chlorophenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide

N-(3-chlorophenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide (PubChem CID 162665118) has the molecular formula C17H18ClN7S and a molecular weight of 387.90 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide
PubChem CID162665118
Molecular FormulaC17H18ClN7S
Molecular Weight387.90 g/mol
Exact Mass387.10
IUPAC NameN-(3-chlorophenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide
SMILESS=C(Nc1cccc(Cl)c1)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIInChI=1S/C17H18ClN7S/c18-11-2-1-3-13(8-11)23-17(26)25-6-4-12(5-7-25)22-15-14-9-21-24-16(14)20-10-19-15/h1-3,8-10,12H,4-7H2,(H,23,26)(H2,19,20,21,22,24)
InChIKeyWYGSLCFDTOESHJ-UHFFFAOYSA-N
XLogP3.28
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-chlorophenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-naphthalen-1-yl-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide
CID 162666844
N-(3-chlorophenyl)-3-(1H-indazol-5-ylamino)piperidine-1-carbothioamide
CID 143370501
2-(4-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 118906710
N-cyclohex-3-en-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 133322747
[4-(3-chloroanilino)piperidin-1-yl]-pyridin-4-ylmethanone
CID 4613355
N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289602
N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3310335
2-(3,5-dichloroanilino)-1-[(2S,3S)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 118906809
N-(3-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223903
N-(2,6-dichlorophenyl)-3-(1H-indazol-5-ylamino)piperidine-1-carbothioamide
CID 143370496
N-[1-[2-(4-bromophenyl)-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 11959515
N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
CID 3586677

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide (CID 162665118) is N-(3-chlorophenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide is S=C(Nc1cccc(Cl)c1)N1CCC(Nc2ncnc3[nH]ncc23)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide?
The InChIKey is WYGSLCFDTOESHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN7S/c18-11-2-1-3-13(8-11)23-17(26)25-6-4-12(5-7-25)22-15-14-9-21-24-16(14)20-10-19-15/h1-3,8-10,12H,4-7H2,(H,23,26)(H2,19,20,21,22,24).
What are the key properties of N-(3-chlorophenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide?
N-(3-chlorophenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide has a molecular weight of 387.90 g/mol, XLogP of 3.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide is sourced from PubChem (CID 162665118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).