4-hydroxy-N,N-dimethyl-1-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxamide

C26H31N3O5S — CID 54297053

IUPAC4-hydroxy-N,N-dimethyl-1-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxamide
SMILESCC(C)c1ccccc1Sc1ccc(C=CC(=O)N2CCC(O)C(C(=O)N(C)C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H31N3O5S/c1-17(2)19-7-5-6-8-23(19)35-24-11-9-18(15-21(24)29(33)34)10-12-25(31)28-14-13-22(30)20(16-28)26(32)27(3)4/h5-12,15,17,20,22,30H,13-14,16H2,1-4H3
InChIKeySBNATUWMRSEJLF-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.18
Rot. Bonds7

About 4-hydroxy-N,N-dimethyl-1-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxamide

4-hydroxy-N,N-dimethyl-1-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxamide (PubChem CID 54297053) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 4-hydroxy-N,N-dimethyl-1-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N,N-dimethyl-1-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxamide
PubChem CID54297053
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name4-hydroxy-N,N-dimethyl-1-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxamide
SMILESCC(C)c1ccccc1Sc1ccc(C=CC(=O)N2CCC(O)C(C(=O)N(C)C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H31N3O5S/c1-17(2)19-7-5-6-8-23(19)35-24-11-9-18(15-21(24)29(33)34)10-12-25(31)28-14-13-22(30)20(16-28)26(32)27(3)4/h5-12,15,17,20,22,30H,13-14,16H2,1-4H3
InChIKeySBNATUWMRSEJLF-UHFFFAOYSA-N
XLogP4.18
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.18
H-Bond Donors ≤ 51
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

1-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid
CID 139928567
tert-butyl 2-(hydroxymethyl)-4-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 54211309
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10788518
(E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one
CID 87955835
ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 151891436
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-aminophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 11640480
methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 22498211
tert-butyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 22498306
dimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate
CID 174436614
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 11539474
(E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 10324240
2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 11668883

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N,N-dimethyl-1-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxamide?
The IUPAC name of 4-hydroxy-N,N-dimethyl-1-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxamide (CID 54297053) is 4-hydroxy-N,N-dimethyl-1-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxamide.
What is the SMILES notation for 4-hydroxy-N,N-dimethyl-1-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxamide?
The canonical SMILES for 4-hydroxy-N,N-dimethyl-1-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxamide is CC(C)c1ccccc1Sc1ccc(C=CC(=O)N2CCC(O)C(C(=O)N(C)C)C2)cc1[N+](=O)[O-].
What is the InChIKey of 4-hydroxy-N,N-dimethyl-1-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxamide?
The InChIKey is SBNATUWMRSEJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-17(2)19-7-5-6-8-23(19)35-24-11-9-18(15-21(24)29(33)34)10-12-25(31)28-14-13-22(30)20(16-28)26(32)27(3)4/h5-12,15,17,20,22,30H,13-14,16H2,1-4H3.
What are the key properties of 4-hydroxy-N,N-dimethyl-1-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxamide?
4-hydroxy-N,N-dimethyl-1-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N,N-dimethyl-1-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxamide is sourced from PubChem (CID 54297053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).