(E)-1-[3-(hydroxymethyl)piperazin-1-yl]-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one

C23H27N3O4S — CID 10939137

IUPAC(E)-1-[3-(hydroxymethyl)piperazin-1-yl]-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one
SMILESCC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCNC(CO)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H27N3O4S/c1-16(2)19-5-3-4-6-21(19)31-22-9-7-17(13-20(22)26(29)30)8-10-23(28)25-12-11-24-18(14-25)15-27/h3-10,13,16,18,24,27H,11-12,14-15H2,1-2H3/b10-8+
InChIKeyUDMVPCPDQWLIDT-CSKARUKUSA-N
MW441.55 g/mol
LogP3.68
Rot. Bonds7

About (E)-1-[3-(hydroxymethyl)piperazin-1-yl]-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one

(E)-1-[3-(hydroxymethyl)piperazin-1-yl]-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one (PubChem CID 10939137) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is (E)-1-[3-(hydroxymethyl)piperazin-1-yl]-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(hydroxymethyl)piperazin-1-yl]-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one
PubChem CID10939137
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name(E)-1-[3-(hydroxymethyl)piperazin-1-yl]-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one
SMILESCC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCNC(CO)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H27N3O4S/c1-16(2)19-5-3-4-6-21(19)31-22-9-7-17(13-20(22)26(29)30)8-10-23(28)25-12-11-24-18(14-25)15-27/h3-10,13,16,18,24,27H,11-12,14-15H2,1-2H3/b10-8+
InChIKeyUDMVPCPDQWLIDT-CSKARUKUSA-N
XLogP3.68
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

A-286982
CID 9846729
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-ethyl-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10252638
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-amino-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10365139
4-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-acryloyl}-piperazine-2-carboxylic acid methyl ester
CID 10367403
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-tert-butyl-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10528255
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10788518
1-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-acryloyl}-piperidin-4-one
CID 10873574
4-methoxycarbonyl-1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid
CID 10907384
3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-1-(4-methyl-piperazin-1-yl)-propenone
CID 11058996
4-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-acryloyl}-1-methyl-piperazine-2-carboxylic acid methyl ester
CID 11081394
1-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-acryloyl}-piperidine-4-carboxylic acid
CID 11730134
N-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxamide
CID 11762424

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(hydroxymethyl)piperazin-1-yl]-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(hydroxymethyl)piperazin-1-yl]-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one (CID 10939137) is (E)-1-[3-(hydroxymethyl)piperazin-1-yl]-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(hydroxymethyl)piperazin-1-yl]-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(hydroxymethyl)piperazin-1-yl]-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one is CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCNC(CO)C2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-1-[3-(hydroxymethyl)piperazin-1-yl]-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one?
The InChIKey is UDMVPCPDQWLIDT-CSKARUKUSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-16(2)19-5-3-4-6-21(19)31-22-9-7-17(13-20(22)26(29)30)8-10-23(28)25-12-11-24-18(14-25)15-27/h3-10,13,16,18,24,27H,11-12,14-15H2,1-2H3/b10-8+.
What are the key properties of (E)-1-[3-(hydroxymethyl)piperazin-1-yl]-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one?
(E)-1-[3-(hydroxymethyl)piperazin-1-yl]-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one has a molecular weight of 441.55 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(hydroxymethyl)piperazin-1-yl]-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one is sourced from PubChem (CID 10939137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).