11-(3-methylpentanoylamino)-12-oxo-N-(1,3-thiazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C23H28N4O3S — CID 123281932

IUPAC11-(3-methylpentanoylamino)-12-oxo-N-(1,3-thiazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCCC(C)CC(=O)NC1CCc2cccc3c2N(C1=O)C(C(=O)NCc1cscn1)C3
InChIInChI=1S/C23H28N4O3S/c1-3-14(2)9-20(28)26-18-8-7-15-5-4-6-16-10-19(27(21(15)16)23(18)30)22(29)24-11-17-12-31-13-25-17/h4-6,12-14,18-19H,3,7-11H2,1-2H3,(H,24,29)(H,26,28)
InChIKeyOCCYHRUZCYKWFN-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.58
Rot. Bonds7

About 11-(3-methylpentanoylamino)-12-oxo-N-(1,3-thiazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

11-(3-methylpentanoylamino)-12-oxo-N-(1,3-thiazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 123281932) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 11-(3-methylpentanoylamino)-12-oxo-N-(1,3-thiazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

Compound Name11-(3-methylpentanoylamino)-12-oxo-N-(1,3-thiazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID123281932
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name11-(3-methylpentanoylamino)-12-oxo-N-(1,3-thiazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCCC(C)CC(=O)NC1CCc2cccc3c2N(C1=O)C(C(=O)NCc1cscn1)C3
InChIInChI=1S/C23H28N4O3S/c1-3-14(2)9-20(28)26-18-8-7-15-5-4-6-16-10-19(27(21(15)16)23(18)30)22(29)24-11-17-12-31-13-25-17/h4-6,12-14,18-19H,3,7-11H2,1-2H3,(H,24,29)(H,26,28)
InChIKeyOCCYHRUZCYKWFN-UHFFFAOYSA-N
XLogP2.58
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(3-methylpentanoylamino)-12-oxo-N-(1,3-thiazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The IUPAC name of 11-(3-methylpentanoylamino)-12-oxo-N-(1,3-thiazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 123281932) is 11-(3-methylpentanoylamino)-12-oxo-N-(1,3-thiazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.
What is the SMILES notation for 11-(3-methylpentanoylamino)-12-oxo-N-(1,3-thiazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The canonical SMILES for 11-(3-methylpentanoylamino)-12-oxo-N-(1,3-thiazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is CCC(C)CC(=O)NC1CCc2cccc3c2N(C1=O)C(C(=O)NCc1cscn1)C3.
What is the InChIKey of 11-(3-methylpentanoylamino)-12-oxo-N-(1,3-thiazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The InChIKey is OCCYHRUZCYKWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-3-14(2)9-20(28)26-18-8-7-15-5-4-6-16-10-19(27(21(15)16)23(18)30)22(29)24-11-17-12-31-13-25-17/h4-6,12-14,18-19H,3,7-11H2,1-2H3,(H,24,29)(H,26,28).
What are the key properties of 11-(3-methylpentanoylamino)-12-oxo-N-(1,3-thiazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
11-(3-methylpentanoylamino)-12-oxo-N-(1,3-thiazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methylpentanoylamino)-12-oxo-N-(1,3-thiazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 123281932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).