1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylprop-2-en-1-one

C21H22N4O2S — CID 59322570

IUPAC1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIInChI=1S/C21H22N4O2S/c1-13(2)21(27)25-9-8-15-17(10-25)28-20-18(15)19(22-12-23-20)24-16(11-26)14-6-4-3-5-7-14/h3-7,12,16,26H,1,8-11H2,2H3,(H,22,23,24)/t16-/m1/s1
InChIKeyWHQRUCICODVRQX-MRXNPFEDSA-N
MW394.50 g/mol
LogP3.30
Rot. Bonds5

About 1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylprop-2-en-1-one

1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylprop-2-en-1-one (PubChem CID 59322570) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylprop-2-en-1-one
PubChem CID59322570
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIInChI=1S/C21H22N4O2S/c1-13(2)21(27)25-9-8-15-17(10-25)28-20-18(15)19(22-12-23-20)24-16(11-26)14-6-4-3-5-7-14/h3-7,12,16,26H,1,8-11H2,2H3,(H,22,23,24)/t16-/m1/s1
InChIKeyWHQRUCICODVRQX-MRXNPFEDSA-N
XLogP3.30
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylprop-2-en-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylprop-2-en-1-one (CID 59322570) is 1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.
What is the InChIKey of 1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylprop-2-en-1-one?
The InChIKey is WHQRUCICODVRQX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13(2)21(27)25-9-8-15-17(10-25)28-20-18(15)19(22-12-23-20)24-16(11-26)14-6-4-3-5-7-14/h3-7,12,16,26H,1,8-11H2,2H3,(H,22,23,24)/t16-/m1/s1.
What are the key properties of 1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylprop-2-en-1-one?
1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylprop-2-en-1-one has a molecular weight of 394.50 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 59322570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).