(5-chlorothiophen-2-yl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone

C17H18ClN3O3S2 — CID 121020371

IUPAC(5-chlorothiophen-2-yl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone
SMILESCN1c2ccccc2N(C2CCN(C(=O)c3ccc(Cl)s3)CC2)S1(=O)=O
InChIInChI=1S/C17H18ClN3O3S2/c1-19-13-4-2-3-5-14(13)21(26(19,23)24)12-8-10-20(11-9-12)17(22)15-6-7-16(18)25-15/h2-7,12H,8-11H2,1H3
InChIKeyMYFDQTINDFXRSG-UHFFFAOYSA-N
MW411.94 g/mol
LogP3.21
Rot. Bonds2

About (5-chlorothiophen-2-yl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone

(5-chlorothiophen-2-yl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone (PubChem CID 121020371) has the molecular formula C17H18ClN3O3S2 and a molecular weight of 411.94 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone
PubChem CID121020371
Molecular FormulaC17H18ClN3O3S2
Molecular Weight411.94 g/mol
Exact Mass411.05
IUPAC Name(5-chlorothiophen-2-yl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone
SMILESCN1c2ccccc2N(C2CCN(C(=O)c3ccc(Cl)s3)CC2)S1(=O)=O
InChIInChI=1S/C17H18ClN3O3S2/c1-19-13-4-2-3-5-14(13)21(26(19,23)24)12-8-10-20(11-9-12)17(22)15-6-7-16(18)25-15/h2-7,12H,8-11H2,1H3
InChIKeyMYFDQTINDFXRSG-UHFFFAOYSA-N
XLogP3.21
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]but-2-en-1-one
CID 119103152
N-(2-chlorophenyl)-4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidine-1-carboxamide
CID 121020401
(5-chlorothiophen-2-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone
CID 151434811
ethyl 4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidine-1-carboxylate
CID 119103137
(3-fluoro-4-pyridinyl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone
CID 119103166
3,3,3-trifluoro-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]propan-1-one
CID 119103155
(2-methoxy-3-pyridinyl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone
CID 119103125
(4-aminopiperidin-1-yl)-(5-chlorothiophen-2-yl)methanone
CID 62276124
(5-chlorothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563647
[(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone
CID 129357319
(5-chlorothiophen-2-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 128961505
1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 119103132

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone (CID 121020371) is (5-chlorothiophen-2-yl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone is CN1c2ccccc2N(C2CCN(C(=O)c3ccc(Cl)s3)CC2)S1(=O)=O.
What is the InChIKey of (5-chlorothiophen-2-yl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is MYFDQTINDFXRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S2/c1-19-13-4-2-3-5-14(13)21(26(19,23)24)12-8-10-20(11-9-12)17(22)15-6-7-16(18)25-15/h2-7,12H,8-11H2,1H3.
What are the key properties of (5-chlorothiophen-2-yl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone?
(5-chlorothiophen-2-yl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 411.94 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 121020371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).