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]-4-(4-methylpiperazin-1-yl)but-2-en-1-one

C26H32N6O2S — CID 91318642

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]-4-(4-methylpiperazin-1-yl)but-2-en-1-one
SMILESCN1CCN(CC=CC(=O)N2CCc3c(sc4ncnc(N[C@H](CO)c5ccccc5)c34)C2)CC1
InChIInChI=1S/C26H32N6O2S/c1-30-12-14-31(15-13-30)10-5-8-23(34)32-11-9-20-22(16-32)35-26-24(20)25(27-18-28-26)29-21(17-33)19-6-3-2-4-7-19/h2-8,18,21,33H,9-17H2,1H3,(H,27,28,29)/t21-/m1/s1
InChIKeyIUBKYBMKRBNWRR-OAQYLSRUSA-N
MW492.65 g/mol
LogP2.53
Rot. Bonds7

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]-4-(4-methylpiperazin-1-yl)but-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]-4-(4-methylpiperazin-1-yl)but-2-en-1-one (PubChem CID 91318642) has the molecular formula C26H32N6O2S and a molecular weight of 492.65 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]-4-(4-methylpiperazin-1-yl)but-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]-4-(4-methylpiperazin-1-yl)but-2-en-1-one
PubChem CID91318642
Molecular FormulaC26H32N6O2S
Molecular Weight492.65 g/mol
Exact Mass492.23
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]-4-(4-methylpiperazin-1-yl)but-2-en-1-one
SMILESCN1CCN(CC=CC(=O)N2CCc3c(sc4ncnc(N[C@H](CO)c5ccccc5)c34)C2)CC1
InChIInChI=1S/C26H32N6O2S/c1-30-12-14-31(15-13-30)10-5-8-23(34)32-11-9-20-22(16-32)35-26-24(20)25(27-18-28-26)29-21(17-33)19-6-3-2-4-7-19/h2-8,18,21,33H,9-17H2,1H3,(H,27,28,29)/t21-/m1/s1
InChIKeyIUBKYBMKRBNWRR-OAQYLSRUSA-N
XLogP2.53
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-4-(4-methylpiperazin-1-yl)but-2-en-1-one with MolForge

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Related Compounds

2-[[5-Phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
CID 4876691
(E)-4-(dimethylamino)-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]but-2-en-1-one
CID 46184985
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]prop-2-en-1-one
CID 46212905
(2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethanol
CID 49788361
(2S)-2-[(11-ethenylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]-2-phenylethanol
CID 49788364
1-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
CID 49788366
1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
CID 49788425
(E)-4-(diethylamino)-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]but-2-en-1-one
CID 49788427
(E)-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]-4-morpholin-4-ylbut-2-en-1-one
CID 49788428
(E)-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]-4-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 49788429
7-[(2E)-4-(Dimethylamino)but-2-enoyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
CID 49788490
(E)-4-(dimethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 49788491

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]-4-(4-methylpiperazin-1-yl)but-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]-4-(4-methylpiperazin-1-yl)but-2-en-1-one (CID 91318642) 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]-4-(4-methylpiperazin-1-yl)but-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]-4-(4-methylpiperazin-1-yl)but-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]-4-(4-methylpiperazin-1-yl)but-2-en-1-one is CN1CCN(CC=CC(=O)N2CCc3c(sc4ncnc(N[C@H](CO)c5ccccc5)c34)C2)CC1.
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]-4-(4-methylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is IUBKYBMKRBNWRR-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32N6O2S/c1-30-12-14-31(15-13-30)10-5-8-23(34)32-11-9-20-22(16-32)35-26-24(20)25(27-18-28-26)29-21(17-33)19-6-3-2-4-7-19/h2-8,18,21,33H,9-17H2,1H3,(H,27,28,29)/t21-/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]-4-(4-methylpiperazin-1-yl)but-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]-4-(4-methylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 492.65 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]-4-(4-methylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 91318642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).