2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

C20H29N5O2S — CID 86895517

IUPAC2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
SMILESCc1cnn(CC2CN(CC(=O)N3CCN(Cc4ccsc4)CC3)CCO2)c1
InChIInChI=1S/C20H29N5O2S/c1-17-10-21-25(11-17)14-19-13-23(7-8-27-19)15-20(26)24-5-3-22(4-6-24)12-18-2-9-28-16-18/h2,9-11,16,19H,3-8,12-15H2,1H3
InChIKeyOUQVEXXHDAAHAC-UHFFFAOYSA-N
MW403.55 g/mol
LogP1.30
Rot. Bonds6

About 2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 86895517) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
PubChem CID86895517
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
SMILESCc1cnn(CC2CN(CC(=O)N3CCN(Cc4ccsc4)CC3)CCO2)c1
InChIInChI=1S/C20H29N5O2S/c1-17-10-21-25(11-17)14-19-13-23(7-8-27-19)15-20(26)24-5-3-22(4-6-24)12-18-2-9-28-16-18/h2,9-11,16,19H,3-8,12-15H2,1H3
InChIKeyOUQVEXXHDAAHAC-UHFFFAOYSA-N
XLogP1.30
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86895534
2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 86895521
(4-methylphenyl)-[4-[[(2S)-4-(thiophen-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone
CID 92989700
1-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 118771293
2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 94382593
N-(3-cyanothiophen-2-yl)-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]acetamide
CID 95383272
2-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 95291335
2-[(2S)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]-N-(2-thiophen-3-ylethyl)acetamide
CID 95279241
N-[4-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 95285121
(2S)-2-[(4-methylpyrazol-1-yl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]morpholine
CID 95283767
(2S)-2-[(4-methylpyrazol-1-yl)methyl]-4-(2-thiophen-2-ylethyl)morpholine
CID 95301599
2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 110899410

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (CID 86895517) is 2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is Cc1cnn(CC2CN(CC(=O)N3CCN(Cc4ccsc4)CC3)CCO2)c1.
What is the InChIKey of 2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is OUQVEXXHDAAHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-17-10-21-25(11-17)14-19-13-23(7-8-27-19)15-20(26)24-5-3-22(4-6-24)12-18-2-9-28-16-18/h2,9-11,16,19H,3-8,12-15H2,1H3.
What are the key properties of 2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 403.55 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 86895517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).