(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

C29H31N3OS2 — CID 23473783

IUPAC(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc3cc(C)ccc3nc2N2CCC(Cc3ccccc3)CC2)SC1=S
InChIInChI=1S/C29H31N3OS2/c1-3-13-32-28(33)26(35-29(32)34)19-24-18-23-16-20(2)9-10-25(23)30-27(24)31-14-11-22(12-15-31)17-21-7-5-4-6-8-21/h4-10,16,18-19,22H,3,11-15,17H2,1-2H3/b26-19-
InChIKeySZKKDHFVVPKGGL-XHPQRKPJSA-N
MW501.72 g/mol
LogP6.61
Rot. Bonds6

About (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23473783) has the molecular formula C29H31N3OS2 and a molecular weight of 501.72 g/mol. Its IUPAC name is (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID23473783
Molecular FormulaC29H31N3OS2
Molecular Weight501.72 g/mol
Exact Mass501.19
IUPAC Name(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc3cc(C)ccc3nc2N2CCC(Cc3ccccc3)CC2)SC1=S
InChIInChI=1S/C29H31N3OS2/c1-3-13-32-28(33)26(35-29(32)34)19-24-18-23-16-20(2)9-10-25(23)30-27(24)31-14-11-22(12-15-31)17-21-7-5-4-6-8-21/h4-10,16,18-19,22H,3,11-15,17H2,1-2H3/b26-19-
InChIKeySZKKDHFVVPKGGL-XHPQRKPJSA-N
XLogP6.61
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.72
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473784
(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473800
(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473796
(5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473760
(5Z)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473656
(5Z)-5-[[2-(4-benzylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473754
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)-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-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473480
(5Z)-3-methyl-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 8721842
(5Z)-3-benzyl-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473457
(5Z)-3-(3-ethoxypropyl)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473608

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23473783) is (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2cc3cc(C)ccc3nc2N2CCC(Cc3ccccc3)CC2)SC1=S.
What is the InChIKey of (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SZKKDHFVVPKGGL-XHPQRKPJSA-N. The full InChI is InChI=1S/C29H31N3OS2/c1-3-13-32-28(33)26(35-29(32)34)19-24-18-23-16-20(2)9-10-25(23)30-27(24)31-14-11-22(12-15-31)17-21-7-5-4-6-8-21/h4-10,16,18-19,22H,3,11-15,17H2,1-2H3/b26-19-.
What are the key properties of (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 501.72 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23473783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).