[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone

C21H27N3O4S2 — CID 92802348

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)CC2)cc1
InChIInChI=1S/C21H27N3O4S2/c1-28-19-8-6-18(7-9-19)22-11-13-23(14-12-22)21(25)17-4-2-10-24(16-17)30(26,27)20-5-3-15-29-20/h3,5-9,15,17H,2,4,10-14,16H2,1H3/t17-/m0/s1
InChIKeyHWBFSCJLNOJWIC-KRWDZBQOSA-N
MW449.60 g/mol
LogP2.51
Rot. Bonds5

About [4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone (PubChem CID 92802348) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
PubChem CID92802348
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)CC2)cc1
InChIInChI=1S/C21H27N3O4S2/c1-28-19-8-6-18(7-9-19)22-11-13-23(14-12-22)21(25)17-4-2-10-24(16-17)30(26,27)20-5-3-15-29-20/h3,5-9,15,17H,2,4,10-14,16H2,1H3/t17-/m0/s1
InChIKeyHWBFSCJLNOJWIC-KRWDZBQOSA-N
XLogP2.51
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302540
[4-(3-chlorophenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 15989414
(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 92679537
piperidin-1-yl-[1-(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)piperidin-4-yl]methanone
CID 55428093
(3S)-N-(4-methoxyphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51427170
[(3S)-3-methylpiperidin-1-yl]-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 51607049
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 43886524
[4-(4-methoxyphenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-3-yl)methanone
CID 5309633
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 126392197
ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 31943086
1-pyrrolidin-1-yl-2-[4-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 41074973
[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 30124703

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone (CID 92802348) is [4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone is COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone?
The InChIKey is HWBFSCJLNOJWIC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-28-19-8-6-18(7-9-19)22-11-13-23(14-12-22)21(25)17-4-2-10-24(16-17)30(26,27)20-5-3-15-29-20/h3,5-9,15,17H,2,4,10-14,16H2,1H3/t17-/m0/s1.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone has a molecular weight of 449.60 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 92802348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).