(4E,7S)-1'-(1,3-thiazol-2-ylmethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione

C23H28N4O3S — CID 124950477

IUPAC(4E,7S)-1'-(1,3-thiazol-2-ylmethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione
SMILESO=C1NCCNC(=O)[C@]2(C/C=C/COc3ccccc31)CCCN(Cc1nccs1)C2
InChIInChI=1S/C23H28N4O3S/c28-21-18-6-1-2-7-19(18)30-14-4-3-8-23(22(29)26-11-10-25-21)9-5-13-27(17-23)16-20-24-12-15-31-20/h1-4,6-7,12,15H,5,8-11,13-14,16-17H2,(H,25,28)(H,26,29)/b4-3+/t23-/m1/s1
InChIKeyDCAUMMKYRLIVAN-OSFWOZTASA-N
MW440.57 g/mol
LogP2.61
Rot. Bonds2

About (4E,7S)-1'-(1,3-thiazol-2-ylmethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione

(4E,7S)-1'-(1,3-thiazol-2-ylmethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione (PubChem CID 124950477) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is (4E,7S)-1'-(1,3-thiazol-2-ylmethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione.

Molecular Properties

Compound Name(4E,7S)-1'-(1,3-thiazol-2-ylmethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione
PubChem CID124950477
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name(4E,7S)-1'-(1,3-thiazol-2-ylmethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione
SMILESO=C1NCCNC(=O)[C@]2(C/C=C/COc3ccccc31)CCCN(Cc1nccs1)C2
InChIInChI=1S/C23H28N4O3S/c28-21-18-6-1-2-7-19(18)30-14-4-3-8-23(22(29)26-11-10-25-21)9-5-13-27(17-23)16-20-24-12-15-31-20/h1-4,6-7,12,15H,5,8-11,13-14,16-17H2,(H,25,28)(H,26,29)/b4-3+/t23-/m1/s1
InChIKeyDCAUMMKYRLIVAN-OSFWOZTASA-N
XLogP2.61
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,7S)-1'-(1,3-thiazol-2-ylmethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione?
The IUPAC name of (4E,7S)-1'-(1,3-thiazol-2-ylmethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione (CID 124950477) is (4E,7S)-1'-(1,3-thiazol-2-ylmethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione.
What is the SMILES notation for (4E,7S)-1'-(1,3-thiazol-2-ylmethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione?
The canonical SMILES for (4E,7S)-1'-(1,3-thiazol-2-ylmethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione is O=C1NCCNC(=O)[C@]2(C/C=C/COc3ccccc31)CCCN(Cc1nccs1)C2.
What is the InChIKey of (4E,7S)-1'-(1,3-thiazol-2-ylmethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione?
The InChIKey is DCAUMMKYRLIVAN-OSFWOZTASA-N. The full InChI is InChI=1S/C23H28N4O3S/c28-21-18-6-1-2-7-19(18)30-14-4-3-8-23(22(29)26-11-10-25-21)9-5-13-27(17-23)16-20-24-12-15-31-20/h1-4,6-7,12,15H,5,8-11,13-14,16-17H2,(H,25,28)(H,26,29)/b4-3+/t23-/m1/s1.
What are the key properties of (4E,7S)-1'-(1,3-thiazol-2-ylmethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione?
(4E,7S)-1'-(1,3-thiazol-2-ylmethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione has a molecular weight of 440.57 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7S)-1'-(1,3-thiazol-2-ylmethyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione is sourced from PubChem (CID 124950477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).