(4-methoxycarbonylphenyl) 4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidine-1-carboxylate

C28H29ClN2O5S — CID 3756860

IUPAC(4-methoxycarbonylphenyl) 4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)N2CCC(C3CCN(C(=O)c4sc5ccccc5c4Cl)CC3)CC2)cc1
InChIInChI=1S/C28H29ClN2O5S/c1-35-27(33)20-6-8-21(9-7-20)36-28(34)31-16-12-19(13-17-31)18-10-14-30(15-11-18)26(32)25-24(29)22-4-2-3-5-23(22)37-25/h2-9,18-19H,10-17H2,1H3
InChIKeyVYLFVUKXJQONSX-UHFFFAOYSA-N
MW541.07 g/mol
LogP6.10
Rot. Bonds4

About (4-methoxycarbonylphenyl) 4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidine-1-carboxylate

(4-methoxycarbonylphenyl) 4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 3756860) has the molecular formula C28H29ClN2O5S and a molecular weight of 541.07 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidine-1-carboxylate
PubChem CID3756860
Molecular FormulaC28H29ClN2O5S
Molecular Weight541.07 g/mol
Exact Mass540.15
IUPAC Name(4-methoxycarbonylphenyl) 4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)N2CCC(C3CCN(C(=O)c4sc5ccccc5c4Cl)CC3)CC2)cc1
InChIInChI=1S/C28H29ClN2O5S/c1-35-27(33)20-6-8-21(9-7-20)36-28(34)31-16-12-19(13-17-31)18-10-14-30(15-11-18)26(32)25-24(29)22-4-2-3-5-23(22)37-25/h2-9,18-19H,10-17H2,1H3
InChIKeyVYLFVUKXJQONSX-UHFFFAOYSA-N
XLogP6.10
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-methoxycarbonylphenyl) 4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

(4-methoxycarbonylphenyl) 4-methylpiperidine-1-carboxylate
CID 70372833
[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone
CID 41309789
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761352
(3-chloro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 748154
1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 1245042
[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 6976204
3-chloro-N-[4-(4-methoxybenzoyl)phenyl]-1-benzothiophene-2-carboxamide;methane
CID 160752095
[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5237117
(3-chloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 889572
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563072
[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7395258

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidine-1-carboxylate (CID 3756860) is (4-methoxycarbonylphenyl) 4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidine-1-carboxylate is COC(=O)c1ccc(OC(=O)N2CCC(C3CCN(C(=O)c4sc5ccccc5c4Cl)CC3)CC2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is VYLFVUKXJQONSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O5S/c1-35-27(33)20-6-8-21(9-7-20)36-28(34)31-16-12-19(13-17-31)18-10-14-30(15-11-18)26(32)25-24(29)22-4-2-3-5-23(22)37-25/h2-9,18-19H,10-17H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl) 4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidine-1-carboxylate?
(4-methoxycarbonylphenyl) 4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 541.07 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 3756860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).