4-[4-[2-(ethanethioylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide

C16H21N5OS2 — CID 71654841

IUPAC4-[4-[2-(ethanethioylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCC(=S)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIInChI=1S/C16H21N5OS2/c1-10(23)18-5-2-11-3-6-21(7-4-11)16-14-12(19-9-20-16)8-13(24-14)15(17)22/h8-9,11H,2-7H2,1H3,(H2,17,22)(H,18,23)
InChIKeyTZDSTEUXHBSJJN-UHFFFAOYSA-N
MW363.51 g/mol
LogP2.33
Rot. Bonds5

About 4-[4-[2-(ethanethioylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide

4-[4-[2-(ethanethioylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 71654841) has the molecular formula C16H21N5OS2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 4-[4-[2-(ethanethioylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(ethanethioylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
PubChem CID71654841
Molecular FormulaC16H21N5OS2
Molecular Weight363.51 g/mol
Exact Mass363.12
IUPAC Name4-[4-[2-(ethanethioylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCC(=S)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIInChI=1S/C16H21N5OS2/c1-10(23)18-5-2-11-3-6-21(7-4-11)16-14-12(19-9-20-16)8-13(24-14)15(17)22/h8-9,11H,2-7H2,1H3,(H2,17,22)(H,18,23)
InChIKeyTZDSTEUXHBSJJN-UHFFFAOYSA-N
XLogP2.33
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-{2-[1-(6-Carbamoylthieno[3,2-D]pyrimidin-4-Yl)piperidin-4-Yl]ethyl}-N'-Ethylthiophene-2,5-Dicarboxamide
CID 71304813
4-(4-{2-[(2,2-Dimethylpropanoyl)amino]ethyl}piperidin-1-Yl)thieno[3,2-D]pyrimidine-6-Carboxamide
CID 71304814
4-(4-{2-[(Methylsulfonyl)amino]ethyl}piperidin-1-Yl)thieno[3,2-D]pyrimidine-6-Carboxamide
CID 71304815
Tert-butyl 5-[2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethylcarbamoyl]thiophene-2-carboxylate
CID 71654771
1-[4-[4-[3-(Dimethylamino)propylamino]-2-(methylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]ethanone
CID 76332495
5-((2-(1-(6-Carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl)ethyl)carbamoyl)thiophene-2-carboxylic acid
CID 71654772
4-(4-(2-(Thiophene-2-carboxamido)ethyl)piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide
CID 71654773
4-[4-(2-Acetamidoethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
CID 71654774
4-[4-(2-Acetamidoethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
CID 71654840
4-[4-[2-(Ethanethioylamino)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
CID 71654842
4-(4-(Pivalamidomethyl)piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide
CID 71654843
4-(4-(3-Pivalamidopropyl)piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide
CID 71654909

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(ethanethioylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-[2-(ethanethioylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide (CID 71654841) is 4-[4-[2-(ethanethioylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-[2-(ethanethioylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-[2-(ethanethioylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide is CC(=S)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1.
What is the InChIKey of 4-[4-[2-(ethanethioylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is TZDSTEUXHBSJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS2/c1-10(23)18-5-2-11-3-6-21(7-4-11)16-14-12(19-9-20-16)8-13(24-14)15(17)22/h8-9,11H,2-7H2,1H3,(H2,17,22)(H,18,23).
What are the key properties of 4-[4-[2-(ethanethioylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide?
4-[4-[2-(ethanethioylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 363.51 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(ethanethioylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 71654841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).