4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one

C25H30N6O4S — CID 123268552

IUPAC4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one
SMILESO=C(C=CCN1CCS(=O)(=O)CC1)N1CCc2c(cn3ncnc(NC(CO)c4ccccc4)c23)C1
InChIInChI=1S/C25H30N6O4S/c32-17-22(19-5-2-1-3-6-19)28-25-24-21-8-10-30(15-20(21)16-31(24)27-18-26-25)23(33)7-4-9-29-11-13-36(34,35)14-12-29/h1-7,16,18,22,32H,8-15,17H2,(H,26,27,28)
InChIKeyUILQRFLFJKDRDR-UHFFFAOYSA-N
MW510.62 g/mol
LogP1.05
Rot. Bonds7

About 4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one

4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one (PubChem CID 123268552) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one
PubChem CID123268552
Molecular FormulaC25H30N6O4S
Molecular Weight510.62 g/mol
Exact Mass510.20
IUPAC Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one
SMILESO=C(C=CCN1CCS(=O)(=O)CC1)N1CCc2c(cn3ncnc(NC(CO)c4ccccc4)c23)C1
InChIInChI=1S/C25H30N6O4S/c32-17-22(19-5-2-1-3-6-19)28-25-24-21-8-10-30(15-20(21)16-31(24)27-18-26-25)23(33)7-4-9-29-11-13-36(34,35)14-12-29/h1-7,16,18,22,32H,8-15,17H2,(H,26,27,28)
InChIKeyUILQRFLFJKDRDR-UHFFFAOYSA-N
XLogP1.05
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one (CID 123268552) is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one is O=C(C=CCN1CCS(=O)(=O)CC1)N1CCc2c(cn3ncnc(NC(CO)c4ccccc4)c23)C1.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one?
The InChIKey is UILQRFLFJKDRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4S/c32-17-22(19-5-2-1-3-6-19)28-25-24-21-8-10-30(15-20(21)16-31(24)27-18-26-25)23(33)7-4-9-29-11-13-36(34,35)14-12-29/h1-7,16,18,22,32H,8-15,17H2,(H,26,27,28).
What are the key properties of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one?
4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one has a molecular weight of 510.62 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-4,6,7,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-yl]but-2-en-1-one is sourced from PubChem (CID 123268552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).