4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]oxane-4-carboxamide

C22H26ClN3O5 — CID 166631827

IUPAC4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)N2CCCC(O)C2)CCOCC1
InChIInChI=1S/C22H26ClN3O5/c1-2-19(28)26(17-6-3-5-16(23)13-17)22(8-11-31-12-9-22)21(30)24-14-20(29)25-10-4-7-18(27)15-25/h1,3,5-6,13,18,27H,4,7-12,14-15H2,(H,24,30)
InChIKeyKGDDFQPWOWMNPW-UHFFFAOYSA-N
MW447.92 g/mol
LogP0.95
Rot. Bonds5

About 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]oxane-4-carboxamide

4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]oxane-4-carboxamide (PubChem CID 166631827) has the molecular formula C22H26ClN3O5 and a molecular weight of 447.92 g/mol. Its IUPAC name is 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]oxane-4-carboxamide
PubChem CID166631827
Molecular FormulaC22H26ClN3O5
Molecular Weight447.92 g/mol
Exact Mass447.16
IUPAC Name4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)N2CCCC(O)C2)CCOCC1
InChIInChI=1S/C22H26ClN3O5/c1-2-19(28)26(17-6-3-5-16(23)13-17)22(8-11-31-12-9-22)21(30)24-14-20(29)25-10-4-7-18(27)15-25/h1,3,5-6,13,18,27H,4,7-12,14-15H2,(H,24,30)
InChIKeyKGDDFQPWOWMNPW-UHFFFAOYSA-N
XLogP0.95
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]oxane-4-carboxamide?
The IUPAC name of 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]oxane-4-carboxamide (CID 166631827) is 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]oxane-4-carboxamide?
The canonical SMILES for 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]oxane-4-carboxamide is C#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)N2CCCC(O)C2)CCOCC1.
What is the InChIKey of 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]oxane-4-carboxamide?
The InChIKey is KGDDFQPWOWMNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5/c1-2-19(28)26(17-6-3-5-16(23)13-17)22(8-11-31-12-9-22)21(30)24-14-20(29)25-10-4-7-18(27)15-25/h1,3,5-6,13,18,27H,4,7-12,14-15H2,(H,24,30).
What are the key properties of 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]oxane-4-carboxamide?
4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]oxane-4-carboxamide has a molecular weight of 447.92 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]oxane-4-carboxamide is sourced from PubChem (CID 166631827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).