1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide

C25H28N4O3S2 — CID 23473869

IUPAC1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide
SMILESCc1ccc2nc(N3CCC(C(N)=O)CC3)c(/C=C3\SC(=S)N(CC4CCCO4)C3=O)cc2c1
InChIInChI=1S/C25H28N4O3S2/c1-15-4-5-20-17(11-15)12-18(23(27-20)28-8-6-16(7-9-28)22(26)30)13-21-24(31)29(25(33)34-21)14-19-3-2-10-32-19/h4-5,11-13,16,19H,2-3,6-10,14H2,1H3,(H2,26,30)/b21-13-
InChIKeyRLOSGJONXXTMGU-BKUYFWCQSA-N
MW496.66 g/mol
LogP3.63
Rot. Bonds5

About 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide

1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide (PubChem CID 23473869) has the molecular formula C25H28N4O3S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide
PubChem CID23473869
Molecular FormulaC25H28N4O3S2
Molecular Weight496.66 g/mol
Exact Mass496.16
IUPAC Name1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide
SMILESCc1ccc2nc(N3CCC(C(N)=O)CC3)c(/C=C3\SC(=S)N(CC4CCCO4)C3=O)cc2c1
InChIInChI=1S/C25H28N4O3S2/c1-15-4-5-20-17(11-15)12-18(23(27-20)28-8-6-16(7-9-28)22(26)30)13-21-24(31)29(25(33)34-21)14-19-3-2-10-32-19/h4-5,11-13,16,19H,2-3,6-10,14H2,1H3,(H2,26,30)/b21-13-
InChIKeyRLOSGJONXXTMGU-BKUYFWCQSA-N
XLogP3.63
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate
CID 23473740
(5Z)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473609
(5Z)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 41417966
ethyl 1-[6-methyl-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-2-yl]piperidine-4-carboxylate
CID 23473734
(5Z)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473656
1-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide
CID 23473822
1-[8-methyl-3-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide
CID 23473833
(5Z)-3-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473480
(5Z)-3-(3-methoxypropyl)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473661
(5Z)-3-methyl-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 8721842
(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473783
(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473784

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide (CID 23473869) is 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide is Cc1ccc2nc(N3CCC(C(N)=O)CC3)c(/C=C3\SC(=S)N(CC4CCCO4)C3=O)cc2c1.
What is the InChIKey of 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide?
The InChIKey is RLOSGJONXXTMGU-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H28N4O3S2/c1-15-4-5-20-17(11-15)12-18(23(27-20)28-8-6-16(7-9-28)22(26)30)13-21-24(31)29(25(33)34-21)14-19-3-2-10-32-19/h4-5,11-13,16,19H,2-3,6-10,14H2,1H3,(H2,26,30)/b21-13-.
What are the key properties of 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide?
1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide has a molecular weight of 496.66 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 23473869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).