[4-(2-methoxyphenyl)piperazin-1-yl]-[2-methyl-5-(4-propoxyanilino)sulfanylphenyl]methanone

C28H33N3O3S — CID 146231513

IUPAC[4-(2-methoxyphenyl)piperazin-1-yl]-[2-methyl-5-(4-propoxyanilino)sulfanylphenyl]methanone
SMILESCCCOc1ccc(NSc2ccc(C)c(C(=O)N3CCN(c4ccccc4OC)CC3)c2)cc1
InChIInChI=1S/C28H33N3O3S/c1-4-19-34-23-12-10-22(11-13-23)29-35-24-14-9-21(2)25(20-24)28(32)31-17-15-30(16-18-31)26-7-5-6-8-27(26)33-3/h5-14,20,29H,4,15-19H2,1-3H3
InChIKeyKEHGQNYCAHSEGI-UHFFFAOYSA-N
MW491.66 g/mol
LogP5.87
Rot. Bonds9

About [4-(2-methoxyphenyl)piperazin-1-yl]-[2-methyl-5-(4-propoxyanilino)sulfanylphenyl]methanone

[4-(2-methoxyphenyl)piperazin-1-yl]-[2-methyl-5-(4-propoxyanilino)sulfanylphenyl]methanone (PubChem CID 146231513) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-[2-methyl-5-(4-propoxyanilino)sulfanylphenyl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)piperazin-1-yl]-[2-methyl-5-(4-propoxyanilino)sulfanylphenyl]methanone
PubChem CID146231513
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC Name[4-(2-methoxyphenyl)piperazin-1-yl]-[2-methyl-5-(4-propoxyanilino)sulfanylphenyl]methanone
SMILESCCCOc1ccc(NSc2ccc(C)c(C(=O)N3CCN(c4ccccc4OC)CC3)c2)cc1
InChIInChI=1S/C28H33N3O3S/c1-4-19-34-23-12-10-22(11-13-23)29-35-24-14-9-21(2)25(20-24)28(32)31-17-15-30(16-18-31)26-7-5-6-8-27(26)33-3/h5-14,20,29H,4,15-19H2,1-3H3
InChIKeyKEHGQNYCAHSEGI-UHFFFAOYSA-N
XLogP5.87
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(4-butoxyphenyl)-2-methylphenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 130280545
N-(4-ethoxyphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 66580313
ethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate
CID 53257397
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate
CID 8842529
[3-(2-methoxyanilino)sulfanylphenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 146231616
N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 53258173
4-(2-methoxyphenyl)-N-(2-phenoxyethyl)piperazine-1-carboxamide
CID 108887102
N-cyclopropyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 35131778
N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 66580425
(4-butoxy-3-ethoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 112759903
[4-(2-methoxyphenyl)piperazin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone
CID 17224606

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[2-methyl-5-(4-propoxyanilino)sulfanylphenyl]methanone?
The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[2-methyl-5-(4-propoxyanilino)sulfanylphenyl]methanone (CID 146231513) is [4-(2-methoxyphenyl)piperazin-1-yl]-[2-methyl-5-(4-propoxyanilino)sulfanylphenyl]methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-[2-methyl-5-(4-propoxyanilino)sulfanylphenyl]methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-[2-methyl-5-(4-propoxyanilino)sulfanylphenyl]methanone is CCCOc1ccc(NSc2ccc(C)c(C(=O)N3CCN(c4ccccc4OC)CC3)c2)cc1.
What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-[2-methyl-5-(4-propoxyanilino)sulfanylphenyl]methanone?
The InChIKey is KEHGQNYCAHSEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-4-19-34-23-12-10-22(11-13-23)29-35-24-14-9-21(2)25(20-24)28(32)31-17-15-30(16-18-31)26-7-5-6-8-27(26)33-3/h5-14,20,29H,4,15-19H2,1-3H3.
What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-[2-methyl-5-(4-propoxyanilino)sulfanylphenyl]methanone?
[4-(2-methoxyphenyl)piperazin-1-yl]-[2-methyl-5-(4-propoxyanilino)sulfanylphenyl]methanone has a molecular weight of 491.66 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperazin-1-yl]-[2-methyl-5-(4-propoxyanilino)sulfanylphenyl]methanone is sourced from PubChem (CID 146231513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).