[4-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate

C24H27N3O2S — CID 174664428

IUPAC[4-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1c(-c2ccccc2)ccnc1N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C24H27N3O2S/c1-18(2)24(28)29-22-21(19-7-4-3-5-8-19)10-11-25-23(22)27-14-12-26(13-15-27)17-20-9-6-16-30-20/h3-11,16,18H,12-15,17H2,1-2H3
InChIKeyPEYCESRNHPCEEO-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.69
Rot. Bonds6

About [4-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate

[4-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate (PubChem CID 174664428) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is [4-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate
PubChem CID174664428
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name[4-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1c(-c2ccccc2)ccnc1N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C24H27N3O2S/c1-18(2)24(28)29-22-21(19-7-4-3-5-8-19)10-11-25-23(22)27-14-12-26(13-15-27)17-20-9-6-16-30-20/h3-11,16,18H,12-15,17H2,1-2H3
InChIKeyPEYCESRNHPCEEO-UHFFFAOYSA-N
XLogP4.69
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate with MolForge

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Related Compounds

propan-2-yl 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-phenylpyridine-3-carboxylate
CID 67323534
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 93368060
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834130
3-amino-2-methyl-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 119834099
[2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate
CID 174664396
2-(propan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671249
(2R)-N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 8720809
1-(2-methoxyphenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 763703
(2S)-N-methyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 8834711
2-amino-2-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 119834072
3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 62727225
methyl 4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
CID 110709201

Frequently Asked Questions

What is the IUPAC name of [4-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate?
The IUPAC name of [4-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate (CID 174664428) is [4-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate.
What is the SMILES notation for [4-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate?
The canonical SMILES for [4-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate is CC(C)C(=O)Oc1c(-c2ccccc2)ccnc1N1CCN(Cc2cccs2)CC1.
What is the InChIKey of [4-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate?
The InChIKey is PEYCESRNHPCEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-18(2)24(28)29-22-21(19-7-4-3-5-8-19)10-11-25-23(22)27-14-12-26(13-15-27)17-20-9-6-16-30-20/h3-11,16,18H,12-15,17H2,1-2H3.
What are the key properties of [4-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate?
[4-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate has a molecular weight of 421.57 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate is sourced from PubChem (CID 174664428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).