[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

C24H29N5O3S2 — CID 3244109

IUPAC[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2C)c1
InChIInChI=1S/C24H29N5O3S2/c1-17-5-3-6-20(15-17)29-14-13-27(16-18(29)2)24(30)19-9-11-28(12-10-19)34(31,32)22-8-4-7-21-23(22)26-33-25-21/h3-8,15,18-19H,9-14,16H2,1-2H3
InChIKeyYCJYGQNYTNGXDJ-UHFFFAOYSA-N
MW499.66 g/mol
LogP3.14
Rot. Bonds4

About [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 3244109) has the molecular formula C24H29N5O3S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID3244109
Molecular FormulaC24H29N5O3S2
Molecular Weight499.66 g/mol
Exact Mass499.17
IUPAC Name[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2C)c1
InChIInChI=1S/C24H29N5O3S2/c1-17-5-3-6-20(15-17)29-14-13-27(16-18(29)2)24(30)19-9-11-28(12-10-19)34(31,32)22-8-4-7-21-23(22)26-33-25-21/h3-8,15,18-19H,9-14,16H2,1-2H3
InChIKeyYCJYGQNYTNGXDJ-UHFFFAOYSA-N
XLogP3.14
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (CID 3244109) is [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2C)c1.
What is the InChIKey of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is YCJYGQNYTNGXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S2/c1-17-5-3-6-20(15-17)29-14-13-27(16-18(29)2)24(30)19-9-11-28(12-10-19)34(31,32)22-8-4-7-21-23(22)26-33-25-21/h3-8,15,18-19H,9-14,16H2,1-2H3.
What are the key properties of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 499.66 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3244109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).