N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide

C19H23ClN2O3S2 — CID 131908230

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
SMILESO=C(NCc1sc2ccccc2c1Cl)C1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H23ClN2O3S2/c20-18-15-3-1-2-4-16(15)26-17(18)11-21-19(23)13-5-8-22(9-6-13)14-7-10-27(24,25)12-14/h1-4,13-14H,5-12H2,(H,21,23)
InChIKeyGNZWUPFXPZVMQZ-UHFFFAOYSA-N
MW426.99 g/mol
LogP3.07
Rot. Bonds4

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide (PubChem CID 131908230) has the molecular formula C19H23ClN2O3S2 and a molecular weight of 426.99 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
PubChem CID131908230
Molecular FormulaC19H23ClN2O3S2
Molecular Weight426.99 g/mol
Exact Mass426.08
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
SMILESO=C(NCc1sc2ccccc2c1Cl)C1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H23ClN2O3S2/c20-18-15-3-1-2-4-16(15)26-17(18)11-21-19(23)13-5-8-22(9-6-13)14-7-10-27(24,25)12-14/h1-4,13-14H,5-12H2,(H,21,23)
InChIKeyGNZWUPFXPZVMQZ-UHFFFAOYSA-N
XLogP3.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.99
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 70709391
N-benzyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 24664554
1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 45354861
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 7047579
1-(1,1-dioxothiolan-3-yl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]piperidine-4-carboxamide
CID 118788211
1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903920
4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108379
3-(3-chloro-1-benzothiophen-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide
CID 71942819
N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
CID 125159816
3-chloro-N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3305561
(2,3-dichlorophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 134033948
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide (CID 131908230) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide is O=C(NCc1sc2ccccc2c1Cl)C1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide?
The InChIKey is GNZWUPFXPZVMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3S2/c20-18-15-3-1-2-4-16(15)26-17(18)11-21-19(23)13-5-8-22(9-6-13)14-7-10-27(24,25)12-14/h1-4,13-14H,5-12H2,(H,21,23).
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide has a molecular weight of 426.99 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 131908230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).