(4S)-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one

C24H35N9O3 — CID 154591563

IUPAC(4S)-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one
SMILESC=CC(=O)N1[C@H](C)CN(Cn2cnc([C@H](C)Nc3nc(C)nc(N4C(=O)OC[C@@H]4CC)n3)c2)C[C@@H]1C
InChIInChI=1S/C24H35N9O3/c1-7-19-12-36-24(35)33(19)23-28-18(6)27-22(29-23)26-17(5)20-11-31(13-25-20)14-30-9-15(3)32(16(4)10-30)21(34)8-2/h8,11,13,15-17,19H,2,7,9-10,12,14H2,1,3-6H3,(H,26,27,28,29)/t15-,16+,17-,19-/m0/s1
InChIKeyZVLYDPKQJQKJDZ-ZMMAXQRCSA-N
MW497.60 g/mol
LogP2.35
Rot. Bonds8

About (4S)-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one

(4S)-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one (PubChem CID 154591563) has the molecular formula C24H35N9O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is (4S)-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one
PubChem CID154591563
Molecular FormulaC24H35N9O3
Molecular Weight497.60 g/mol
Exact Mass497.29
IUPAC Name(4S)-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one
SMILESC=CC(=O)N1[C@H](C)CN(Cn2cnc([C@H](C)Nc3nc(C)nc(N4C(=O)OC[C@@H]4CC)n3)c2)C[C@@H]1C
InChIInChI=1S/C24H35N9O3/c1-7-19-12-36-24(35)33(19)23-28-18(6)27-22(29-23)26-17(5)20-11-31(13-25-20)14-30-9-15(3)32(16(4)10-30)21(34)8-2/h8,11,13,15-17,19H,2,7,9-10,12,14H2,1,3-6H3,(H,26,27,28,29)/t15-,16+,17-,19-/m0/s1
InChIKeyZVLYDPKQJQKJDZ-ZMMAXQRCSA-N
XLogP2.35
TPSA121.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S)-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one (CID 154591563) is (4S)-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one is C=CC(=O)N1[C@H](C)CN(Cn2cnc([C@H](C)Nc3nc(C)nc(N4C(=O)OC[C@@H]4CC)n3)c2)C[C@@H]1C.
What is the InChIKey of (4S)-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one?
The InChIKey is ZVLYDPKQJQKJDZ-ZMMAXQRCSA-N. The full InChI is InChI=1S/C24H35N9O3/c1-7-19-12-36-24(35)33(19)23-28-18(6)27-22(29-23)26-17(5)20-11-31(13-25-20)14-30-9-15(3)32(16(4)10-30)21(34)8-2/h8,11,13,15-17,19H,2,7,9-10,12,14H2,1,3-6H3,(H,26,27,28,29)/t15-,16+,17-,19-/m0/s1.
What are the key properties of (4S)-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one?
(4S)-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one has a molecular weight of 497.60 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-ethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 154591563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).