formonitrile;1-[4-[5-(3-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)-6-propan-2-yl-2-pyridinyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone

C32H41N5O2S — CID 174668963

IUPACformonitrile;1-[4-[5-(3-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)-6-propan-2-yl-2-pyridinyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
SMILESC#N.COc1cccc(-c2cc(C3CCCN3C)c(N3CCN(C(=O)Cc4cccs4)C(C)C3)nc2C(C)C)c1
InChIInChI=1S/C31H40N4O2S.CHN/c1-21(2)30-26(23-9-6-10-24(17-23)37-5)19-27(28-12-7-13-33(28)4)31(32-30)34-14-15-35(22(3)20-34)29(36)18-25-11-8-16-38-25;1-2/h6,8-11,16-17,19,21-22,28H,7,12-15,18,20H2,1-5H3;1H
InChIKeyZIBGSNJVYQLAJC-UHFFFAOYSA-N
MW559.78 g/mol
LogP6.13
Rot. Bonds7

About formonitrile;1-[4-[5-(3-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)-6-propan-2-yl-2-pyridinyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone

formonitrile;1-[4-[5-(3-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)-6-propan-2-yl-2-pyridinyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 174668963) has the molecular formula C32H41N5O2S and a molecular weight of 559.78 g/mol. Its IUPAC name is formonitrile;1-[4-[5-(3-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)-6-propan-2-yl-2-pyridinyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Nameformonitrile;1-[4-[5-(3-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)-6-propan-2-yl-2-pyridinyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID174668963
Molecular FormulaC32H41N5O2S
Molecular Weight559.78 g/mol
Exact Mass559.30
IUPAC Nameformonitrile;1-[4-[5-(3-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)-6-propan-2-yl-2-pyridinyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
SMILESC#N.COc1cccc(-c2cc(C3CCCN3C)c(N3CCN(C(=O)Cc4cccs4)C(C)C3)nc2C(C)C)c1
InChIInChI=1S/C31H40N4O2S.CHN/c1-21(2)30-26(23-9-6-10-24(17-23)37-5)19-27(28-12-7-13-33(28)4)31(32-30)34-14-15-35(22(3)20-34)29(36)18-25-11-8-16-38-25;1-2/h6,8-11,16-17,19,21-22,28H,7,12-15,18,20H2,1-5H3;1H
InChIKeyZIBGSNJVYQLAJC-UHFFFAOYSA-N
XLogP6.13
TPSA72.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.78
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze formonitrile;1-[4-[5-(3-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)-6-propan-2-yl-2-pyridinyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

5-(3-methoxyphenyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile
CID 71119143
1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 16671127
1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 93006578
1-[(2R)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 93006453
1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 110268794
1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 42731588
8-cyclohexyl-6-[(3R)-4-[2-(3-methoxyphenyl)acetyl]-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 71119445
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 146230052
1-[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 93006284
[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 5015593
3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid
CID 107069583
1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentan-1-one
CID 110310564

Frequently Asked Questions

What is the IUPAC name of formonitrile;1-[4-[5-(3-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)-6-propan-2-yl-2-pyridinyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of formonitrile;1-[4-[5-(3-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)-6-propan-2-yl-2-pyridinyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone (CID 174668963) is formonitrile;1-[4-[5-(3-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)-6-propan-2-yl-2-pyridinyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for formonitrile;1-[4-[5-(3-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)-6-propan-2-yl-2-pyridinyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for formonitrile;1-[4-[5-(3-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)-6-propan-2-yl-2-pyridinyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone is C#N.COc1cccc(-c2cc(C3CCCN3C)c(N3CCN(C(=O)Cc4cccs4)C(C)C3)nc2C(C)C)c1.
What is the InChIKey of formonitrile;1-[4-[5-(3-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)-6-propan-2-yl-2-pyridinyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is ZIBGSNJVYQLAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O2S.CHN/c1-21(2)30-26(23-9-6-10-24(17-23)37-5)19-27(28-12-7-13-33(28)4)31(32-30)34-14-15-35(22(3)20-34)29(36)18-25-11-8-16-38-25;1-2/h6,8-11,16-17,19,21-22,28H,7,12-15,18,20H2,1-5H3;1H.
What are the key properties of formonitrile;1-[4-[5-(3-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)-6-propan-2-yl-2-pyridinyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone?
formonitrile;1-[4-[5-(3-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)-6-propan-2-yl-2-pyridinyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 559.78 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formonitrile;1-[4-[5-(3-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)-6-propan-2-yl-2-pyridinyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 174668963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).