6-(azepan-1-yl)-1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile

C24H30N4O3S2 — CID 5265254

IUPAC6-(azepan-1-yl)-1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
SMILESCCn1c(N2CCCCCC2)c(C=C2SC(=S)N(CC3CCCO3)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C24H30N4O3S2/c1-3-27-21(26-10-6-4-5-7-11-26)18(16(2)19(14-25)22(27)29)13-20-23(30)28(24(32)33-20)15-17-9-8-12-31-17/h13,17H,3-12,15H2,1-2H3
InChIKeyWZYFAWONQBDFPF-UHFFFAOYSA-N
MW486.66 g/mol
LogP3.81
Rot. Bonds5

About 6-(azepan-1-yl)-1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile

6-(azepan-1-yl)-1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (PubChem CID 5265254) has the molecular formula C24H30N4O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 6-(azepan-1-yl)-1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(azepan-1-yl)-1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
PubChem CID5265254
Molecular FormulaC24H30N4O3S2
Molecular Weight486.66 g/mol
Exact Mass486.18
IUPAC Name6-(azepan-1-yl)-1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
SMILESCCn1c(N2CCCCCC2)c(C=C2SC(=S)N(CC3CCCO3)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C24H30N4O3S2/c1-3-27-21(26-10-6-4-5-7-11-26)18(16(2)19(14-25)22(27)29)13-20-23(30)28(24(32)33-20)15-17-9-8-12-31-17/h13,17H,3-12,15H2,1-2H3
InChIKeyWZYFAWONQBDFPF-UHFFFAOYSA-N
XLogP3.81
TPSA78.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 5265427
6-(azepan-1-yl)-1,4-dimethyl-2-oxo-5-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
CID 6315596
1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 5265106
4-methyl-6-morpholin-4-yl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile
CID 5265329
1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
CID 3277769
5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
CID 3356218
4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile
CID 23429849
5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 23429076
1-ethyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
CID 23429060
6-(azepan-1-yl)-1-ethyl-5-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 6316276
1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
CID 3359949
5-[[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
CID 3357066

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-(azepan-1-yl)-1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (CID 5265254) is 6-(azepan-1-yl)-1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-(azepan-1-yl)-1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-(azepan-1-yl)-1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is CCn1c(N2CCCCCC2)c(C=C2SC(=S)N(CC3CCCO3)C2=O)c(C)c(C#N)c1=O.
What is the InChIKey of 6-(azepan-1-yl)-1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?
The InChIKey is WZYFAWONQBDFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S2/c1-3-27-21(26-10-6-4-5-7-11-26)18(16(2)19(14-25)22(27)29)13-20-23(30)28(24(32)33-20)15-17-9-8-12-31-17/h13,17H,3-12,15H2,1-2H3.
What are the key properties of 6-(azepan-1-yl)-1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?
6-(azepan-1-yl)-1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile has a molecular weight of 486.66 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 5265254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).