6-oxo-7-(4-propan-2-yloxyphenyl)-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

C26H27N5O4S — CID 129220021

IUPAC6-oxo-7-(4-propan-2-yloxyphenyl)-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(OC(C)C)cc2)C1
InChIInChI=1S/C26H27N5O4S/c1-4-20(32)30-13-5-6-16(14-30)28-24(33)23-22-21-19(11-12-27-25(21)36-23)31(26(34)29-22)17-7-9-18(10-8-17)35-15(2)3/h4,7-12,15-16H,1,5-6,13-14H2,2-3H3,(H,28,33)(H,29,34)/t16-/m1/s1
InChIKeyOIFKNKKBWPBDRF-MRXNPFEDSA-N
MW505.60 g/mol
LogP4.67
Rot. Bonds6

About 6-oxo-7-(4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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 129220021) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is 6-oxo-7-(4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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 CID129220021
Molecular FormulaC26H27N5O4S
Molecular Weight505.60 g/mol
Exact Mass505.18
IUPAC Name6-oxo-7-(4-propan-2-yloxyphenyl)-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(OC(C)C)cc2)C1
InChIInChI=1S/C26H27N5O4S/c1-4-20(32)30-13-5-6-16(14-30)28-24(33)23-22-21-19(11-12-27-25(21)36-23)31(26(34)29-22)17-7-9-18(10-8-17)35-15(2)3/h4,7-12,15-16H,1,5-6,13-14H2,2-3H3,(H,28,33)(H,29,34)/t16-/m1/s1
InChIKeyOIFKNKKBWPBDRF-MRXNPFEDSA-N
XLogP4.67
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.67
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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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 129220021) is 6-oxo-7-(4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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(OC(C)C)cc2)C1.
What is the InChIKey of 6-oxo-7-(4-propan-2-yloxyphenyl)-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 OIFKNKKBWPBDRF-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-4-20(32)30-13-5-6-16(14-30)28-24(33)23-22-21-19(11-12-27-25(21)36-23)31(26(34)29-22)17-7-9-18(10-8-17)35-15(2)3/h4,7-12,15-16H,1,5-6,13-14H2,2-3H3,(H,28,33)(H,29,34)/t16-/m1/s1.
What are the key properties of 6-oxo-7-(4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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 505.60 g/mol, XLogP of 4.67, 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-propan-2-yloxyphenyl)-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 129220021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).