1-(5-chloro-2-methoxybenzoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]piperidine-4-carboxamide

C22H27ClN4O5S — CID 55623101

IUPAC1-(5-chloro-2-methoxybenzoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]piperidine-4-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC(C(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H27ClN4O5S/c1-14-11-20(27(25-14)17-7-10-33(30,31)13-17)24-21(28)15-5-8-26(9-6-15)22(29)18-12-16(23)3-4-19(18)32-2/h3-4,11-12,15,17H,5-10,13H2,1-2H3,(H,24,28)
InChIKeyFTKAZDZZKLXOOM-UHFFFAOYSA-N
MW495.00 g/mol
LogP2.70
Rot. Bonds5

About 1-(5-chloro-2-methoxybenzoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]piperidine-4-carboxamide

1-(5-chloro-2-methoxybenzoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]piperidine-4-carboxamide (PubChem CID 55623101) has the molecular formula C22H27ClN4O5S and a molecular weight of 495.00 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxybenzoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-methoxybenzoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]piperidine-4-carboxamide
PubChem CID55623101
Molecular FormulaC22H27ClN4O5S
Molecular Weight495.00 g/mol
Exact Mass494.14
IUPAC Name1-(5-chloro-2-methoxybenzoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]piperidine-4-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC(C(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H27ClN4O5S/c1-14-11-20(27(25-14)17-7-10-33(30,31)13-17)24-21(28)15-5-8-26(9-6-15)22(29)18-12-16(23)3-4-19(18)32-2/h3-4,11-12,15,17H,5-10,13H2,1-2H3,(H,24,28)
InChIKeyFTKAZDZZKLXOOM-UHFFFAOYSA-N
XLogP2.70
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
CID 51194437
2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 45283901
(5-chloro-2-methoxyphenyl)-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]methanone
CID 136521523
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55572745
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
1-(5-chloro-2-methoxybenzoyl)-N-[4-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 55788299
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 56502217
(3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 9085274
2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide
CID 51194438
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
1-(2-methoxy-5-methylbenzoyl)-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55930865
3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
CID 134043223

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxybenzoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(5-chloro-2-methoxybenzoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]piperidine-4-carboxamide (CID 55623101) is 1-(5-chloro-2-methoxybenzoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-methoxybenzoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(5-chloro-2-methoxybenzoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]piperidine-4-carboxamide is COc1ccc(Cl)cc1C(=O)N1CCC(C(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-(5-chloro-2-methoxybenzoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]piperidine-4-carboxamide?
The InChIKey is FTKAZDZZKLXOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O5S/c1-14-11-20(27(25-14)17-7-10-33(30,31)13-17)24-21(28)15-5-8-26(9-6-15)22(29)18-12-16(23)3-4-19(18)32-2/h3-4,11-12,15,17H,5-10,13H2,1-2H3,(H,24,28).
What are the key properties of 1-(5-chloro-2-methoxybenzoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]piperidine-4-carboxamide?
1-(5-chloro-2-methoxybenzoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]piperidine-4-carboxamide has a molecular weight of 495.00 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxybenzoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 55623101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).