2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide

C23H31N3O4S — CID 30653889

IUPAC2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
SMILESCOc1ccc2cc(CN(C)C(=O)CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)ccc2c1
InChIInChI=1S/C23H31N3O4S/c1-24(15-18-3-4-20-14-22(30-2)6-5-19(20)13-18)23(27)16-25-8-10-26(11-9-25)21-7-12-31(28,29)17-21/h3-6,13-14,21H,7-12,15-17H2,1-2H3/t21-/m0/s1
InChIKeyBCAHJQKXQCYHGM-NRFANRHFSA-N
MW445.59 g/mol
LogP1.61
Rot. Bonds6

About 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide

2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide (PubChem CID 30653889) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
PubChem CID30653889
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
SMILESCOc1ccc2cc(CN(C)C(=O)CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)ccc2c1
InChIInChI=1S/C23H31N3O4S/c1-24(15-18-3-4-20-14-22(30-2)6-5-19(20)13-18)23(27)16-25-8-10-26(11-9-25)21-7-12-31(28,29)17-21/h3-6,13-14,21H,7-12,15-17H2,1-2H3/t21-/m0/s1
InChIKeyBCAHJQKXQCYHGM-NRFANRHFSA-N
XLogP1.61
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-(4-methylpiperidin-1-yl)acetamide
CID 8557880
1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907657
2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
CID 26042498
ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 8772894
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8595306
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 119920048
(3R)-1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidine-3-carboxamide
CID 8544301
N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide
CID 30739022
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
CID 41167405
2-[(2R)-1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidin-2-yl]acetamide
CID 97261053
2-hydroxy-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
CID 115140024
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 9130486

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide (CID 30653889) is 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide is COc1ccc2cc(CN(C)C(=O)CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)ccc2c1.
What is the InChIKey of 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide?
The InChIKey is BCAHJQKXQCYHGM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-24(15-18-3-4-20-14-22(30-2)6-5-19(20)13-18)23(27)16-25-8-10-26(11-9-25)21-7-12-31(28,29)17-21/h3-6,13-14,21H,7-12,15-17H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide?
2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide has a molecular weight of 445.59 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 30653889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).