[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

C20H27N5O4S — CID 5309632

IUPAC[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2)c1
InChIInChI=1S/C20H27N5O4S/c1-29-18-6-2-5-17(12-18)23-8-10-24(11-9-23)20(26)16-4-3-7-25(14-16)30(27,28)19-13-21-15-22-19/h2,5-6,12-13,15-16H,3-4,7-11,14H2,1H3,(H,21,22)
InChIKeyDXOCBMJJXBCYBZ-UHFFFAOYSA-N
MW433.53 g/mol
LogP1.17
Rot. Bonds5

About [1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 5309632) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is [1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID5309632
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2)c1
InChIInChI=1S/C20H27N5O4S/c1-29-18-6-2-5-17(12-18)23-8-10-24(11-9-23)20(26)16-4-3-7-25(14-16)30(27,28)19-13-21-15-22-19/h2,5-6,12-13,15-16H,3-4,7-11,14H2,1H3,(H,21,22)
InChIKeyDXOCBMJJXBCYBZ-UHFFFAOYSA-N
XLogP1.17
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (CID 5309632) is [1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is COc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2)c1.
What is the InChIKey of [1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is DXOCBMJJXBCYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-29-18-6-2-5-17(12-18)23-8-10-24(11-9-23)20(26)16-4-3-7-25(14-16)30(27,28)19-13-21-15-22-19/h2,5-6,12-13,15-16H,3-4,7-11,14H2,1H3,(H,21,22).
What are the key properties of [1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 433.53 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 5309632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).