(3E,5E)-1-methyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one;hydrate

C18H21NO2S2 — CID 139076385

IUPAC(3E,5E)-1-methyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one;hydrate
SMILESCc1ccsc1/C=C1\CN(C)C/C(=C\c2sccc2C)C1=O.O
InChIInChI=1S/C18H19NOS2.H2O/c1-12-4-6-21-16(12)8-14-10-19(3)11-15(18(14)20)9-17-13(2)5-7-22-17;/h4-9H,10-11H2,1-3H3;1H2/b14-8+,15-9+;
InChIKeyYHDOLUYMUSHXMQ-XAYJRMPLSA-N
MW347.51 g/mol
LogP3.58
Rot. Bonds2

About (3E,5E)-1-methyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one;hydrate

(3E,5E)-1-methyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one;hydrate (PubChem CID 139076385) has the molecular formula C18H21NO2S2 and a molecular weight of 347.51 g/mol. Its IUPAC name is (3E,5E)-1-methyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one;hydrate.

Molecular Properties

Compound Name(3E,5E)-1-methyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one;hydrate
PubChem CID139076385
Molecular FormulaC18H21NO2S2
Molecular Weight347.51 g/mol
Exact Mass347.10
IUPAC Name(3E,5E)-1-methyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one;hydrate
SMILESCc1ccsc1/C=C1\CN(C)C/C(=C\c2sccc2C)C1=O.O
InChIInChI=1S/C18H19NOS2.H2O/c1-12-4-6-21-16(12)8-14-10-19(3)11-15(18(14)20)9-17-13(2)5-7-22-17;/h4-9H,10-11H2,1-3H3;1H2/b14-8+,15-9+;
InChIKeyYHDOLUYMUSHXMQ-XAYJRMPLSA-N
XLogP3.58
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-1-methyl-3,5-bis(2-thienylmethylene)piperidin-4-one
CID 1564138
(3Z,5Z)-1-methyl-3,5-bis(2-thienylmethylene)piperidin-4-one
CID 1550585
(3Z,5E)-1-methyl-3,5-bis(thiophen-3-ylmethylidene)piperidin-4-one
CID 1850240
3-[3-(4-Methyl-piperidin-1-yl)-3-oxo-propyl]-5-thiophen-2-ylmethylene-2-thioxo-thiazolidin-4-one
CID 2068112
(3Z,5E)-1-(propan-2-yl)-3,5-bis(thiophen-3-ylmethylidene)piperidin-4-one
CID 1931465
1-Methyl-3,5-bis(2-thienylmethylene)-4-piperidinone
CID 1564136
(3E,5E)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one
CID 20416744
(3E,5E)-1-diethoxyphosphoryl-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one
CID 45276273
(3E,5E)-1-(diethoxyphosphorylmethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one
CID 45276445
(3E,5E)-1-(2-diethoxyphosphorylethyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one
CID 45276446
(3E,5E)-1-(3-diethoxyphosphorylpropyl)-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one
CID 45276447
(3E,5E)-3,5-bis[(5-methylthiophen-2-yl)methylidene]piperidin-4-one
CID 53327701

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-methyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one;hydrate?
The IUPAC name of (3E,5E)-1-methyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one;hydrate (CID 139076385) is (3E,5E)-1-methyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one;hydrate.
What is the SMILES notation for (3E,5E)-1-methyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one;hydrate?
The canonical SMILES for (3E,5E)-1-methyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one;hydrate is Cc1ccsc1/C=C1\CN(C)C/C(=C\c2sccc2C)C1=O.O.
What is the InChIKey of (3E,5E)-1-methyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one;hydrate?
The InChIKey is YHDOLUYMUSHXMQ-XAYJRMPLSA-N. The full InChI is InChI=1S/C18H19NOS2.H2O/c1-12-4-6-21-16(12)8-14-10-19(3)11-15(18(14)20)9-17-13(2)5-7-22-17;/h4-9H,10-11H2,1-3H3;1H2/b14-8+,15-9+;.
What are the key properties of (3E,5E)-1-methyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one;hydrate?
(3E,5E)-1-methyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one;hydrate has a molecular weight of 347.51 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-methyl-3,5-bis[(3-methylthiophen-2-yl)methylidene]piperidin-4-one;hydrate is sourced from PubChem (CID 139076385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).