4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide

C19H24N4O4S — CID 23601987

IUPAC4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1nccs1)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1
InChIInChI=1S/C19H24N4O4S/c24-16-14(15(17(16)25)23-6-8-27-9-7-23)21-11-12-1-3-13(4-2-12)18(26)22-19-20-5-10-28-19/h5,10,12-13,21H,1-4,6-9,11H2,(H,20,22,26)
InChIKeyKCHZJBQFEBOPMT-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.43
Rot. Bonds6

About 4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide

4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 23601987) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide
PubChem CID23601987
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1nccs1)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1
InChIInChI=1S/C19H24N4O4S/c24-16-14(15(17(16)25)23-6-8-27-9-7-23)21-11-12-1-3-13(4-2-12)18(26)22-19-20-5-10-28-19/h5,10,12-13,21H,1-4,6-9,11H2,(H,20,22,26)
InChIKeyKCHZJBQFEBOPMT-UHFFFAOYSA-N
XLogP1.43
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide (CID 23601987) is 4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide is O=C(Nc1nccs1)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1.
What is the InChIKey of 4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is KCHZJBQFEBOPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c24-16-14(15(17(16)25)23-6-8-27-9-7-23)21-11-12-1-3-13(4-2-12)18(26)22-19-20-5-10-28-19/h5,10,12-13,21H,1-4,6-9,11H2,(H,20,22,26).
What are the key properties of 4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]-N-(1,3-thiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 23601987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).