N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methoxy-5-methylsulfanylbenzamide;hydrochloride

C23H28ClFN2O3S — CID 70425777

IUPACN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methoxy-5-methylsulfanylbenzamide;hydrochloride
SMILESCOc1ccc(SC)cc1C(=O)NCCN1CCC(C(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C23H27FN2O3S.ClH/c1-29-21-8-7-19(30-2)15-20(21)23(28)25-11-14-26-12-9-17(10-13-26)22(27)16-3-5-18(24)6-4-16;/h3-8,15,17H,9-14H2,1-2H3,(H,25,28);1H
InChIKeyVZMKRPSYXQJBHX-UHFFFAOYSA-N
MW467.01 g/mol
LogP4.30
Rot. Bonds8

About N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methoxy-5-methylsulfanylbenzamide;hydrochloride

N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methoxy-5-methylsulfanylbenzamide;hydrochloride (PubChem CID 70425777) has the molecular formula C23H28ClFN2O3S and a molecular weight of 467.01 g/mol. Its IUPAC name is N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methoxy-5-methylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methoxy-5-methylsulfanylbenzamide;hydrochloride
PubChem CID70425777
Molecular FormulaC23H28ClFN2O3S
Molecular Weight467.01 g/mol
Exact Mass466.15
IUPAC NameN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methoxy-5-methylsulfanylbenzamide;hydrochloride
SMILESCOc1ccc(SC)cc1C(=O)NCCN1CCC(C(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C23H27FN2O3S.ClH/c1-29-21-8-7-19(30-2)15-20(21)23(28)25-11-14-26-12-9-17(10-13-26)22(27)16-3-5-18(24)6-4-16;/h3-8,15,17H,9-14H2,1-2H3,(H,25,28);1H
InChIKeyVZMKRPSYXQJBHX-UHFFFAOYSA-N
XLogP4.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-fluorophenyl)-[1-[2-(2-methoxyanilino)ethyl]piperidin-4-yl]methanone
CID 19690037
2,4,5-trifluoro-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-methoxy-3-methylbenzamide
CID 88655694
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14551556
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide
CID 11742358
N-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200423
N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-3-methoxybenzamide
CID 22322400
N-[2-[(4aS,9aR)-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl]ethyl]-4-fluorobenzamide;hydrochloride
CID 67754305
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
4-acetamido-N-(2,5-dimethoxyphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide
CID 19689800
N-[2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200156
[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 46906356

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methoxy-5-methylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methoxy-5-methylsulfanylbenzamide;hydrochloride (CID 70425777) is N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methoxy-5-methylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methoxy-5-methylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methoxy-5-methylsulfanylbenzamide;hydrochloride is COc1ccc(SC)cc1C(=O)NCCN1CCC(C(=O)c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methoxy-5-methylsulfanylbenzamide;hydrochloride?
The InChIKey is VZMKRPSYXQJBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3S.ClH/c1-29-21-8-7-19(30-2)15-20(21)23(28)25-11-14-26-12-9-17(10-13-26)22(27)16-3-5-18(24)6-4-16;/h3-8,15,17H,9-14H2,1-2H3,(H,25,28);1H.
What are the key properties of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methoxy-5-methylsulfanylbenzamide;hydrochloride?
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methoxy-5-methylsulfanylbenzamide;hydrochloride has a molecular weight of 467.01 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methoxy-5-methylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 70425777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).