(4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone

C22H31N5O3S — CID 112838699

IUPAC(4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone
SMILESCn1ccnc1CN1CCC(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1
InChIInChI=1S/C22H31N5O3S/c1-24-12-9-23-21(24)17-25-10-7-20(8-11-25)22(28)26-13-15-27(16-14-26)31(29,30)18-19-5-3-2-4-6-19/h2-6,9,12,20H,7-8,10-11,13-18H2,1H3
InChIKeyPDZYQZKWMQPAHZ-UHFFFAOYSA-N
MW445.59 g/mol
LogP1.31
Rot. Bonds6

About (4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone

(4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone (PubChem CID 112838699) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone
PubChem CID112838699
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone
SMILESCn1ccnc1CN1CCC(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1
InChIInChI=1S/C22H31N5O3S/c1-24-12-9-23-21(24)17-25-10-7-20(8-11-25)22(28)26-13-15-27(16-14-26)31(29,30)18-19-5-3-2-4-6-19/h2-6,9,12,20H,7-8,10-11,13-18H2,1H3
InChIKeyPDZYQZKWMQPAHZ-UHFFFAOYSA-N
XLogP1.31
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-benzylsulfonylpiperidin-4-yl)-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone
CID 55906975
1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
CID 42961844
(1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 28564423
[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-(3-methyl-3-phenylpiperidin-1-yl)methanone
CID 126780167
5-[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]-1-(3-phenylpropyl)piperidin-2-one
CID 45215310
(1-benzylsulfonylpiperidin-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 55686553
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
CID 122569694
2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55686496
(4-methoxyphenyl)-[1-[1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]methanone
CID 112840004
[(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95549340
(1-benzylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46774180
(4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone
CID 97160690

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone (CID 112838699) is (4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone is Cn1ccnc1CN1CCC(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone?
The InChIKey is PDZYQZKWMQPAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-24-12-9-23-21(24)17-25-10-7-20(8-11-25)22(28)26-13-15-27(16-14-26)31(29,30)18-19-5-3-2-4-6-19/h2-6,9,12,20H,7-8,10-11,13-18H2,1H3.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone?
(4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone has a molecular weight of 445.59 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 112838699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).