3-amino-2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]methyl]prop-2-enal

C24H29F2N3O3S — CID 161485850

IUPAC3-amino-2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]methyl]prop-2-enal
SMILESCC(NCC(C=O)=CN)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C24H29F2N3O3S/c1-16-8-9-24(19-6-4-3-5-7-19)33(31,32)29(16)14-20-10-23(26)21(11-22(20)25)17(2)28-13-18(12-27)15-30/h3-7,10-12,15-17,24,28H,8-9,13-14,27H2,1-2H3/t16-,17?,24+/m0/s1
InChIKeyRUIOJOMHYXXRIF-GMQWRUITSA-N
MW477.58 g/mol
LogP3.71
Rot. Bonds8

About 3-amino-2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]methyl]prop-2-enal

3-amino-2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]methyl]prop-2-enal (PubChem CID 161485850) has the molecular formula C24H29F2N3O3S and a molecular weight of 477.58 g/mol. Its IUPAC name is 3-amino-2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]methyl]prop-2-enal.

Molecular Properties

Compound Name3-amino-2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]methyl]prop-2-enal
PubChem CID161485850
Molecular FormulaC24H29F2N3O3S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Name3-amino-2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]methyl]prop-2-enal
SMILESCC(NCC(C=O)=CN)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C24H29F2N3O3S/c1-16-8-9-24(19-6-4-3-5-7-19)33(31,32)29(16)14-20-10-23(26)21(11-22(20)25)17(2)28-13-18(12-27)15-30/h3-7,10-12,15-17,24,28H,8-9,13-14,27H2,1-2H3/t16-,17?,24+/m0/s1
InChIKeyRUIOJOMHYXXRIF-GMQWRUITSA-N
XLogP3.71
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]methyl]prop-2-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]methyl]prop-2-enal?
The IUPAC name of 3-amino-2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]methyl]prop-2-enal (CID 161485850) is 3-amino-2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]methyl]prop-2-enal.
What is the SMILES notation for 3-amino-2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]methyl]prop-2-enal?
The canonical SMILES for 3-amino-2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]methyl]prop-2-enal is CC(NCC(C=O)=CN)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of 3-amino-2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]methyl]prop-2-enal?
The InChIKey is RUIOJOMHYXXRIF-GMQWRUITSA-N. The full InChI is InChI=1S/C24H29F2N3O3S/c1-16-8-9-24(19-6-4-3-5-7-19)33(31,32)29(16)14-20-10-23(26)21(11-22(20)25)17(2)28-13-18(12-27)15-30/h3-7,10-12,15-17,24,28H,8-9,13-14,27H2,1-2H3/t16-,17?,24+/m0/s1.
What are the key properties of 3-amino-2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]methyl]prop-2-enal?
3-amino-2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]methyl]prop-2-enal has a molecular weight of 477.58 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]methyl]prop-2-enal is sourced from PubChem (CID 161485850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).