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

C23H27N5O4S2 — CID 20853465

IUPAC[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2)c1
InChIInChI=1S/C23H27N5O4S2/c1-32-19-5-2-4-18(16-19)26-12-14-27(15-13-26)23(29)17-8-10-28(11-9-17)34(30,31)21-7-3-6-20-22(21)25-33-24-20/h2-7,16-17H,8-15H2,1H3
InChIKeyDTLOIJILWLIIQU-UHFFFAOYSA-N
MW501.63 g/mol
LogP2.45
Rot. Bonds5

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

[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 20853465) has the molecular formula C23H27N5O4S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID20853465
Molecular FormulaC23H27N5O4S2
Molecular Weight501.63 g/mol
Exact Mass501.15
IUPAC Name[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2)c1
InChIInChI=1S/C23H27N5O4S2/c1-32-19-5-2-4-18(16-19)26-12-14-27(15-13-26)23(29)17-8-10-28(11-9-17)34(30,31)21-7-3-6-20-22(21)25-33-24-20/h2-7,16-17H,8-15H2,1H3
InChIKeyDTLOIJILWLIIQU-UHFFFAOYSA-N
XLogP2.45
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,4-dimethoxyphenyl)-N-methylpiperidine-4-carboxamide
CID 20853505
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone
CID 96542131
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 3241185
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-phenylmethanone
CID 55488622
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 20853462
[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidin-4-yl]methanone
CID 50771965
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 42570707
N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48737430
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 43010675
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N,N-bis(2-methylpropyl)piperidine-4-carboxamide
CID 5322968
[1-(3-methoxyphenyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 11573068

Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (CID 20853465) is [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is COc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2)c1.
What is the InChIKey of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is DTLOIJILWLIIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S2/c1-32-19-5-2-4-18(16-19)26-12-14-27(15-13-26)23(29)17-8-10-28(11-9-17)34(30,31)21-7-3-6-20-22(21)25-33-24-20/h2-7,16-17H,8-15H2,1H3.
What are the key properties of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 501.63 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 20853465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).