(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one

C20H27N3O2S — CID 8834885

IUPAC(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(Cc3cccs3)CC2)c1C
InChIInChI=1S/C20H27N3O2S/c1-13-18(16(4)24)14(2)21-19(13)20(25)15(3)23-9-7-22(8-10-23)12-17-6-5-11-26-17/h5-6,11,15,21H,7-10,12H2,1-4H3/t15-/m0/s1
InChIKeyPVPMEJIRCYDBOK-HNNXBMFYSA-N
MW373.52 g/mol
LogP3.28
Rot. Bonds6

About (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one

(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 8834885) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID8834885
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(Cc3cccs3)CC2)c1C
InChIInChI=1S/C20H27N3O2S/c1-13-18(16(4)24)14(2)21-19(13)20(25)15(3)23-9-7-22(8-10-23)12-17-6-5-11-26-17/h5-6,11,15,21H,7-10,12H2,1-4H3/t15-/m0/s1
InChIKeyPVPMEJIRCYDBOK-HNNXBMFYSA-N
XLogP3.28
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-piperidin-1-ylpropan-1-one
CID 17398141
methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 31127743
(2S)-N-methyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 8834711
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 40882684
(2R)-N-cyclopropyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 8720757
1-(2,6-dimethylmorpholin-4-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 78808507
(2R)-N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 8720809
2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 84822086
(2R)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 8720823
4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperazin-2-one
CID 8549432
ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 99784819
2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78808512

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one (CID 8834885) is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(Cc3cccs3)CC2)c1C.
What is the InChIKey of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is PVPMEJIRCYDBOK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-13-18(16(4)24)14(2)21-19(13)20(25)15(3)23-9-7-22(8-10-23)12-17-6-5-11-26-17/h5-6,11,15,21H,7-10,12H2,1-4H3/t15-/m0/s1.
What are the key properties of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one?
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 373.52 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 8834885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).