[4-(1,3-dithiane-2-carbonyl)piperazin-1-yl]-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]methanone

C24H33N3O4S2 — CID 155965535

IUPAC[4-(1,3-dithiane-2-carbonyl)piperazin-1-yl]-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC(C(=O)N3CCN(C(=O)C4SCCCS4)CC3)C2)cc1C
InChIInChI=1S/C24H33N3O4S2/c1-17-15-18(6-7-20(17)31-2)21(28)27-8-3-5-19(16-27)22(29)25-9-11-26(12-10-25)23(30)24-32-13-4-14-33-24/h6-7,15,19,24H,3-5,8-14,16H2,1-2H3
InChIKeyHQDZQSHVWCGLHT-UHFFFAOYSA-N
MW491.68 g/mol
LogP2.72
Rot. Bonds4

About [4-(1,3-dithiane-2-carbonyl)piperazin-1-yl]-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]methanone

[4-(1,3-dithiane-2-carbonyl)piperazin-1-yl]-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]methanone (PubChem CID 155965535) has the molecular formula C24H33N3O4S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is [4-(1,3-dithiane-2-carbonyl)piperazin-1-yl]-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-dithiane-2-carbonyl)piperazin-1-yl]-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]methanone
PubChem CID155965535
Molecular FormulaC24H33N3O4S2
Molecular Weight491.68 g/mol
Exact Mass491.19
IUPAC Name[4-(1,3-dithiane-2-carbonyl)piperazin-1-yl]-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC(C(=O)N3CCN(C(=O)C4SCCCS4)CC3)C2)cc1C
InChIInChI=1S/C24H33N3O4S2/c1-17-15-18(6-7-20(17)31-2)21(28)27-8-3-5-19(16-27)22(29)25-9-11-26(12-10-25)23(30)24-32-13-4-14-33-24/h6-7,15,19,24H,3-5,8-14,16H2,1-2H3
InChIKeyHQDZQSHVWCGLHT-UHFFFAOYSA-N
XLogP2.72
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(1,3-dithiane-2-carbonyl)piperazin-1-yl]-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]methanone with MolForge

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Related Compounds

cyclohexyl-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]methanone
CID 110801028
(4-methoxy-3-methylphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 95970544
[4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 137338460
methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 56593212
cyclopentyl-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone
CID 38391613
[(3R)-3-aminopyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone
CID 129462233
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43241951
cyclohexyl-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]methanone
CID 110801032
1-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]ethanone
CID 110761022
methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate
CID 103760234
(4-hydroxypiperidin-1-yl)-(4-methoxy-3-methylphenyl)methanone
CID 82480569
[1-[3-methoxy-4-(3-methylbutoxy)benzoyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 55507501

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiane-2-carbonyl)piperazin-1-yl]-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]methanone?
The IUPAC name of [4-(1,3-dithiane-2-carbonyl)piperazin-1-yl]-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]methanone (CID 155965535) is [4-(1,3-dithiane-2-carbonyl)piperazin-1-yl]-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-(1,3-dithiane-2-carbonyl)piperazin-1-yl]-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]methanone?
The canonical SMILES for [4-(1,3-dithiane-2-carbonyl)piperazin-1-yl]-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]methanone is COc1ccc(C(=O)N2CCCC(C(=O)N3CCN(C(=O)C4SCCCS4)CC3)C2)cc1C.
What is the InChIKey of [4-(1,3-dithiane-2-carbonyl)piperazin-1-yl]-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]methanone?
The InChIKey is HQDZQSHVWCGLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S2/c1-17-15-18(6-7-20(17)31-2)21(28)27-8-3-5-19(16-27)22(29)25-9-11-26(12-10-25)23(30)24-32-13-4-14-33-24/h6-7,15,19,24H,3-5,8-14,16H2,1-2H3.
What are the key properties of [4-(1,3-dithiane-2-carbonyl)piperazin-1-yl]-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]methanone?
[4-(1,3-dithiane-2-carbonyl)piperazin-1-yl]-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]methanone has a molecular weight of 491.68 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiane-2-carbonyl)piperazin-1-yl]-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]methanone is sourced from PubChem (CID 155965535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).