[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone

C23H28ClN3O2S — CID 55622645

IUPAC[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
SMILESCc1ccc(C(=O)N2CCCC(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)C2)cc1
InChIInChI=1S/C23H28ClN3O2S/c1-17-4-6-18(7-5-17)22(28)27-10-2-3-19(15-27)23(29)26-13-11-25(12-14-26)16-20-8-9-21(24)30-20/h4-9,19H,2-3,10-16H2,1H3
InChIKeyLYFUTFNUACOXPH-UHFFFAOYSA-N
MW446.02 g/mol
LogP3.91
Rot. Bonds4

About [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone

[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone (PubChem CID 55622645) has the molecular formula C23H28ClN3O2S and a molecular weight of 446.02 g/mol. Its IUPAC name is [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
PubChem CID55622645
Molecular FormulaC23H28ClN3O2S
Molecular Weight446.02 g/mol
Exact Mass445.16
IUPAC Name[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
SMILESCc1ccc(C(=O)N2CCCC(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)C2)cc1
InChIInChI=1S/C23H28ClN3O2S/c1-17-4-6-18(7-5-17)22(28)27-10-2-3-19(15-27)23(29)26-13-11-25(12-14-26)16-20-8-9-21(24)30-20/h4-9,19H,2-3,10-16H2,1H3
InChIKeyLYFUTFNUACOXPH-UHFFFAOYSA-N
XLogP3.91
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.02
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone with MolForge

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Related Compounds

[1-(furan-3-carbonyl)piperidin-3-yl]-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 42958268
[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 75361395
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone
CID 60937005
(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
(4-benzylpiperazin-1-yl)-[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]methanone
CID 25297530
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119832696
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 60641592
[4-(methylamino)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 119563251
methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 47027047
cyclohexyl-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797446
cyclohexyl-[4-(4-methylbenzoyl)piperazin-1-yl]methanone
CID 110346969
[1-[(4-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2930824

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone?
The IUPAC name of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone (CID 55622645) is [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone?
The canonical SMILES for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone is Cc1ccc(C(=O)N2CCCC(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)C2)cc1.
What is the InChIKey of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone?
The InChIKey is LYFUTFNUACOXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2S/c1-17-4-6-18(7-5-17)22(28)27-10-2-3-19(15-27)23(29)26-13-11-25(12-14-26)16-20-8-9-21(24)30-20/h4-9,19H,2-3,10-16H2,1H3.
What are the key properties of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone?
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone has a molecular weight of 446.02 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone is sourced from PubChem (CID 55622645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).