N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(3-methyl-1,4-oxazepan-4-yl)quinoline-4-carboxamide

C22H25N5O3S — CID 175477075

IUPACN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(3-methyl-1,4-oxazepan-4-yl)quinoline-4-carboxamide
SMILESCC1COCCCN1c1ccc2nccc(C(=O)NCC(=O)N3CSCC3C#N)c2c1
InChIInChI=1S/C22H25N5O3S/c1-15-12-30-8-2-7-26(15)16-3-4-20-19(9-16)18(5-6-24-20)22(29)25-11-21(28)27-14-31-13-17(27)10-23/h3-6,9,15,17H,2,7-8,11-14H2,1H3,(H,25,29)
InChIKeyXQOXYCGIRRYPIG-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.00
Rot. Bonds4

About N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(3-methyl-1,4-oxazepan-4-yl)quinoline-4-carboxamide

N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(3-methyl-1,4-oxazepan-4-yl)quinoline-4-carboxamide (PubChem CID 175477075) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(3-methyl-1,4-oxazepan-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(3-methyl-1,4-oxazepan-4-yl)quinoline-4-carboxamide
PubChem CID175477075
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(3-methyl-1,4-oxazepan-4-yl)quinoline-4-carboxamide
SMILESCC1COCCCN1c1ccc2nccc(C(=O)NCC(=O)N3CSCC3C#N)c2c1
InChIInChI=1S/C22H25N5O3S/c1-15-12-30-8-2-7-26(15)16-3-4-20-19(9-16)18(5-6-24-20)22(29)25-11-21(28)27-14-31-13-17(27)10-23/h3-6,9,15,17H,2,7-8,11-14H2,1H3,(H,25,29)
InChIKeyXQOXYCGIRRYPIG-UHFFFAOYSA-N
XLogP2.00
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(3-methyl-1,4-oxazepan-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(3-methyl-1,4-oxazepan-4-yl)quinoline-4-carboxamide (CID 175477075) is N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(3-methyl-1,4-oxazepan-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(3-methyl-1,4-oxazepan-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(3-methyl-1,4-oxazepan-4-yl)quinoline-4-carboxamide is CC1COCCCN1c1ccc2nccc(C(=O)NCC(=O)N3CSCC3C#N)c2c1.
What is the InChIKey of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(3-methyl-1,4-oxazepan-4-yl)quinoline-4-carboxamide?
The InChIKey is XQOXYCGIRRYPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-15-12-30-8-2-7-26(15)16-3-4-20-19(9-16)18(5-6-24-20)22(29)25-11-21(28)27-14-31-13-17(27)10-23/h3-6,9,15,17H,2,7-8,11-14H2,1H3,(H,25,29).
What are the key properties of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(3-methyl-1,4-oxazepan-4-yl)quinoline-4-carboxamide?
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(3-methyl-1,4-oxazepan-4-yl)quinoline-4-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(3-methyl-1,4-oxazepan-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 175477075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).