6-oxo-7-(4-phenoxyphenyl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C29H25N5O4S — CID 129220345

IUPAC6-oxo-7-(4-phenoxyphenyl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C29H25N5O4S/c1-2-23(35)33-16-6-7-18(17-33)31-27(36)26-25-24-22(14-15-30-28(24)39-26)34(29(37)32-25)19-10-12-21(13-11-19)38-20-8-4-3-5-9-20/h2-5,8-15,18H,1,6-7,16-17H2,(H,31,36)(H,32,37)/t18-/m1/s1
InChIKeyKOMPCIUKVGZKBN-GOSISDBHSA-N
MW539.62 g/mol
LogP5.68
Rot. Bonds6

About 6-oxo-7-(4-phenoxyphenyl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

6-oxo-7-(4-phenoxyphenyl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129220345) has the molecular formula C29H25N5O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is 6-oxo-7-(4-phenoxyphenyl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name6-oxo-7-(4-phenoxyphenyl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129220345
Molecular FormulaC29H25N5O4S
Molecular Weight539.62 g/mol
Exact Mass539.16
IUPAC Name6-oxo-7-(4-phenoxyphenyl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C29H25N5O4S/c1-2-23(35)33-16-6-7-18(17-33)31-27(36)26-25-24-22(14-15-30-28(24)39-26)34(29(37)32-25)19-10-12-21(13-11-19)38-20-8-4-3-5-9-20/h2-5,8-15,18H,1,6-7,16-17H2,(H,31,36)(H,32,37)/t18-/m1/s1
InChIKeyKOMPCIUKVGZKBN-GOSISDBHSA-N
XLogP5.68
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-7-(4-phenoxyphenyl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 6-oxo-7-(4-phenoxyphenyl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220345) is 6-oxo-7-(4-phenoxyphenyl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 6-oxo-7-(4-phenoxyphenyl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 6-oxo-7-(4-phenoxyphenyl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 6-oxo-7-(4-phenoxyphenyl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is KOMPCIUKVGZKBN-GOSISDBHSA-N. The full InChI is InChI=1S/C29H25N5O4S/c1-2-23(35)33-16-6-7-18(17-33)31-27(36)26-25-24-22(14-15-30-28(24)39-26)34(29(37)32-25)19-10-12-21(13-11-19)38-20-8-4-3-5-9-20/h2-5,8-15,18H,1,6-7,16-17H2,(H,31,36)(H,32,37)/t18-/m1/s1.
What are the key properties of 6-oxo-7-(4-phenoxyphenyl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
6-oxo-7-(4-phenoxyphenyl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 539.62 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-7-(4-phenoxyphenyl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129220345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).