2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-N-(6-pyridin-2-yl-2-thiophen-2-ylpyrimidin-4-yl)acetamide

C25H31N6OS+ — CID 87250418

IUPAC2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-N-(6-pyridin-2-yl-2-thiophen-2-ylpyrimidin-4-yl)acetamide
SMILESO=C(C[N+]1(C2CCNCC2)CCCCC1)Nc1cc(-c2ccccn2)nc(-c2cccs2)n1
InChIInChI=1S/C25H30N6OS/c32-24(18-31(14-4-1-5-15-31)19-9-12-26-13-10-19)29-23-17-21(20-7-2-3-11-27-20)28-25(30-23)22-8-6-16-33-22/h2-3,6-8,11,16-17,19,26H,1,4-5,9-10,12-15,18H2/p+1
InChIKeyVJWRIBCPTSGCGP-UHFFFAOYSA-O
MW463.63 g/mol
LogP3.96
Rot. Bonds6

About 2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-N-(6-pyridin-2-yl-2-thiophen-2-ylpyrimidin-4-yl)acetamide

2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-N-(6-pyridin-2-yl-2-thiophen-2-ylpyrimidin-4-yl)acetamide (PubChem CID 87250418) has the molecular formula C25H31N6OS+ and a molecular weight of 463.63 g/mol. Its IUPAC name is 2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-N-(6-pyridin-2-yl-2-thiophen-2-ylpyrimidin-4-yl)acetamide.

Molecular Properties

Compound Name2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-N-(6-pyridin-2-yl-2-thiophen-2-ylpyrimidin-4-yl)acetamide
PubChem CID87250418
Molecular FormulaC25H31N6OS+
Molecular Weight463.63 g/mol
Exact Mass463.23
IUPAC Name2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-N-(6-pyridin-2-yl-2-thiophen-2-ylpyrimidin-4-yl)acetamide
SMILESO=C(C[N+]1(C2CCNCC2)CCCCC1)Nc1cc(-c2ccccn2)nc(-c2cccs2)n1
InChIInChI=1S/C25H30N6OS/c32-24(18-31(14-4-1-5-15-31)19-9-12-26-13-10-19)29-23-17-21(20-7-2-3-11-27-20)28-25(30-23)22-8-6-16-33-22/h2-3,6-8,11,16-17,19,26H,1,4-5,9-10,12-15,18H2/p+1
InChIKeyVJWRIBCPTSGCGP-UHFFFAOYSA-O
XLogP3.96
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylpiperazin-1-yl)-N-[6-(pyridin-2-yl)-2-(thiophen-2-yl)pyrimidin-4-yl]acetamide
CID 24768405
4-[4-[1-[5-[2-[(Dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one
CID 146197277
2-(Ethylamino)-8-phenyl-6-thiophen-2-ylpteridin-7-one
CID 3232935
2-Piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233205
2-Anilino-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3235068
N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 26742366
(S)-1-ethyl-3-(1-(4-(thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54581236
2-(4-Pyridin-2-yl-piperazin-1-yl)-N-thiophen-2-ylmethyl-acetamide
CID 651600
6-Methyl-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233542
2-Anilino-6-methyl-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3234714
8-Phenyl-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one
CID 3234911
N-[4-[[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 52947873

Frequently Asked Questions

What is the IUPAC name of 2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-N-(6-pyridin-2-yl-2-thiophen-2-ylpyrimidin-4-yl)acetamide?
The IUPAC name of 2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-N-(6-pyridin-2-yl-2-thiophen-2-ylpyrimidin-4-yl)acetamide (CID 87250418) is 2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-N-(6-pyridin-2-yl-2-thiophen-2-ylpyrimidin-4-yl)acetamide.
What is the SMILES notation for 2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-N-(6-pyridin-2-yl-2-thiophen-2-ylpyrimidin-4-yl)acetamide?
The canonical SMILES for 2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-N-(6-pyridin-2-yl-2-thiophen-2-ylpyrimidin-4-yl)acetamide is O=C(C[N+]1(C2CCNCC2)CCCCC1)Nc1cc(-c2ccccn2)nc(-c2cccs2)n1.
What is the InChIKey of 2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-N-(6-pyridin-2-yl-2-thiophen-2-ylpyrimidin-4-yl)acetamide?
The InChIKey is VJWRIBCPTSGCGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30N6OS/c32-24(18-31(14-4-1-5-15-31)19-9-12-26-13-10-19)29-23-17-21(20-7-2-3-11-27-20)28-25(30-23)22-8-6-16-33-22/h2-3,6-8,11,16-17,19,26H,1,4-5,9-10,12-15,18H2/p+1.
What are the key properties of 2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-N-(6-pyridin-2-yl-2-thiophen-2-ylpyrimidin-4-yl)acetamide?
2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-N-(6-pyridin-2-yl-2-thiophen-2-ylpyrimidin-4-yl)acetamide has a molecular weight of 463.63 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-N-(6-pyridin-2-yl-2-thiophen-2-ylpyrimidin-4-yl)acetamide is sourced from PubChem (CID 87250418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).