[(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate;methanol;methyl formate

C23H34ClNO6S — CID 169107194

IUPAC[(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate;methanol;methyl formate
SMILESCC(C)(C)C(=O)OCSC1CCN(Cc2ccccc2Cl)C/C1=C/C=O.CO.COC=O
InChIInChI=1S/C20H26ClNO3S.C2H4O2.CH4O/c1-20(2,3)19(24)25-14-26-18-8-10-22(13-16(18)9-11-23)12-15-6-4-5-7-17(15)21;1-4-2-3;1-2/h4-7,9,11,18H,8,10,12-14H2,1-3H3;2H,1H3;2H,1H3/b16-9-;;
InChIKeyJCXORLRZPJDWPZ-ULPVBNQHSA-N
MW488.05 g/mol
LogP3.72
Rot. Bonds7

About [(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate;methanol;methyl formate

[(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate;methanol;methyl formate (PubChem CID 169107194) has the molecular formula C23H34ClNO6S and a molecular weight of 488.05 g/mol. Its IUPAC name is [(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate;methanol;methyl formate.

Molecular Properties

Compound Name[(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate;methanol;methyl formate
PubChem CID169107194
Molecular FormulaC23H34ClNO6S
Molecular Weight488.05 g/mol
Exact Mass487.18
IUPAC Name[(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate;methanol;methyl formate
SMILESCC(C)(C)C(=O)OCSC1CCN(Cc2ccccc2Cl)C/C1=C/C=O.CO.COC=O
InChIInChI=1S/C20H26ClNO3S.C2H4O2.CH4O/c1-20(2,3)19(24)25-14-26-18-8-10-22(13-16(18)9-11-23)12-15-6-4-5-7-17(15)21;1-4-2-3;1-2/h4-7,9,11,18H,8,10,12-14H2,1-3H3;2H,1H3;2H,1H3/b16-9-;;
InChIKeyJCXORLRZPJDWPZ-ULPVBNQHSA-N
XLogP3.72
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.05
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate;methanol;methyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-[1-[(2-chlorophenyl)methyl]-4-(methylcarbamoyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid;methyl formate
CID 169107203
(2E)-2-[1-[(2-chlorophenyl)methyl]-4-(1-propan-2-yloxycarbonyloxyethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169107191
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-cyclopropylmethanone
CID 155674268
1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 3889228
2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]propan-2-ol
CID 172900561
2-acetamido-3-[[(3Z)-1-[(2-fluorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]disulfanyl]propanoic acid
CID 144667429
(2E)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169069147
(2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169069110
1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde
CID 102548694
[1-[(2-chlorophenyl)methyl]piperidin-4-yl] N-methylcarbamate
CID 91291495
3-chloro-1-[(2-chlorophenyl)methyl]pyrrolidine
CID 63388048
1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one
CID 155674278

Frequently Asked Questions

What is the IUPAC name of [(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate;methanol;methyl formate?
The IUPAC name of [(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate;methanol;methyl formate (CID 169107194) is [(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate;methanol;methyl formate.
What is the SMILES notation for [(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate;methanol;methyl formate?
The canonical SMILES for [(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate;methanol;methyl formate is CC(C)(C)C(=O)OCSC1CCN(Cc2ccccc2Cl)C/C1=C/C=O.CO.COC=O.
What is the InChIKey of [(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate;methanol;methyl formate?
The InChIKey is JCXORLRZPJDWPZ-ULPVBNQHSA-N. The full InChI is InChI=1S/C20H26ClNO3S.C2H4O2.CH4O/c1-20(2,3)19(24)25-14-26-18-8-10-22(13-16(18)9-11-23)12-15-6-4-5-7-17(15)21;1-4-2-3;1-2/h4-7,9,11,18H,8,10,12-14H2,1-3H3;2H,1H3;2H,1H3/b16-9-;;.
What are the key properties of [(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate;methanol;methyl formate?
[(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate;methanol;methyl formate has a molecular weight of 488.05 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate;methanol;methyl formate is sourced from PubChem (CID 169107194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).