5-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)pyrimidine

C23H25N5S — CID 166220998

IUPAC5-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)pyrimidine
SMILESCn1cc(-c2ncc(CN3CCCC(Cc4csc5ccccc45)C3)cn2)cn1
InChIInChI=1S/C23H25N5S/c1-27-15-20(12-26-27)23-24-10-18(11-25-23)14-28-8-4-5-17(13-28)9-19-16-29-22-7-3-2-6-21(19)22/h2-3,6-7,10-12,15-17H,4-5,8-9,13-14H2,1H3
InChIKeyQQUUWJZHIFBDPK-UHFFFAOYSA-N
MW403.56 g/mol
LogP4.55
Rot. Bonds5

About 5-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)pyrimidine

5-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)pyrimidine (PubChem CID 166220998) has the molecular formula C23H25N5S and a molecular weight of 403.56 g/mol. Its IUPAC name is 5-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)pyrimidine.

Molecular Properties

Compound Name5-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)pyrimidine
PubChem CID166220998
Molecular FormulaC23H25N5S
Molecular Weight403.56 g/mol
Exact Mass403.18
IUPAC Name5-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)pyrimidine
SMILESCn1cc(-c2ncc(CN3CCCC(Cc4csc5ccccc45)C3)cn2)cn1
InChIInChI=1S/C23H25N5S/c1-27-15-20(12-26-27)23-24-10-18(11-25-23)14-28-8-4-5-17(13-28)9-19-16-29-22-7-3-2-6-21(19)22/h2-3,6-7,10-12,15-17H,4-5,8-9,13-14H2,1H3
InChIKeyQQUUWJZHIFBDPK-UHFFFAOYSA-N
XLogP4.55
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)pyrimidine with MolForge

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Related Compounds

3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 122032951
2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid
CID 63738099
(3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine
CID 66807220
(1S)-1-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]ethanamine
CID 129369862
1-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]ethanamine;hydrochloride
CID 119925714
5-[[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 124964578
1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine
CID 114800517
4-N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172904984
5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine
CID 99936698
N-[[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide
CID 42404413
N-[(1-benzylpyrrolidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 45230985
(3S)-3-(2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 95872001

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)pyrimidine?
The IUPAC name of 5-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)pyrimidine (CID 166220998) is 5-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)pyrimidine.
What is the SMILES notation for 5-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)pyrimidine?
The canonical SMILES for 5-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)pyrimidine is Cn1cc(-c2ncc(CN3CCCC(Cc4csc5ccccc45)C3)cn2)cn1.
What is the InChIKey of 5-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)pyrimidine?
The InChIKey is QQUUWJZHIFBDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5S/c1-27-15-20(12-26-27)23-24-10-18(11-25-23)14-28-8-4-5-17(13-28)9-19-16-29-22-7-3-2-6-21(19)22/h2-3,6-7,10-12,15-17H,4-5,8-9,13-14H2,1H3.
What are the key properties of 5-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)pyrimidine?
5-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)pyrimidine has a molecular weight of 403.56 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]-2-(1-methylpyrazol-4-yl)pyrimidine is sourced from PubChem (CID 166220998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).