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

C21H29N5O3S — CID 3239840

IUPAC[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2C)c1
InChIInChI=1S/C21H29N5O3S/c1-16-5-3-7-19(11-16)26-10-9-24(13-17(26)2)21(27)18-6-4-8-25(14-18)30(28,29)20-12-22-15-23-20/h3,5,7,11-12,15,17-18H,4,6,8-10,13-14H2,1-2H3,(H,22,23)
InChIKeyMJYYBWMDSKMRBJ-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.86
Rot. Bonds4

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

[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 3239840) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is [1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID3239840
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2C)c1
InChIInChI=1S/C21H29N5O3S/c1-16-5-3-7-19(11-16)26-10-9-24(13-17(26)2)21(27)18-6-4-8-25(14-18)30(28,29)20-12-22-15-23-20/h3,5,7,11-12,15,17-18H,4,6,8-10,13-14H2,1-2H3,(H,22,23)
InChIKeyMJYYBWMDSKMRBJ-UHFFFAOYSA-N
XLogP1.86
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (CID 3239840) is [1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2C)c1.
What is the InChIKey of [1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is MJYYBWMDSKMRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-16-5-3-7-19(11-16)26-10-9-24(13-17(26)2)21(27)18-6-4-8-25(14-18)30(28,29)20-12-22-15-23-20/h3,5,7,11-12,15,17-18H,4,6,8-10,13-14H2,1-2H3,(H,22,23).
What are the key properties of [1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 431.56 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3239840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).