N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[5-methyl-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]-1,3-thiazol-4-yl]ethanethioamide

C24H30F2N4OS2 — CID 142811313

IUPACN-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[5-methyl-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]-1,3-thiazol-4-yl]ethanethioamide
SMILESC/N=C(\C=C(C)C)c1nc(CC(=S)NC[C@H]2CN(Cc3ccc(F)c(F)c3)CCO2)c(C)s1
InChIInChI=1S/C24H30F2N4OS2/c1-15(2)9-22(27-4)24-29-21(16(3)33-24)11-23(32)28-12-18-14-30(7-8-31-18)13-17-5-6-19(25)20(26)10-17/h5-6,9-10,18H,7-8,11-14H2,1-4H3,(H,28,32)/b27-22+/t18-/m0/s1
InChIKeyLUQIQMKQYQIAJV-HRYLHQQJSA-N
MW492.66 g/mol
LogP4.48
Rot. Bonds8

About N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[5-methyl-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]-1,3-thiazol-4-yl]ethanethioamide

N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[5-methyl-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]-1,3-thiazol-4-yl]ethanethioamide (PubChem CID 142811313) has the molecular formula C24H30F2N4OS2 and a molecular weight of 492.66 g/mol. Its IUPAC name is N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[5-methyl-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]-1,3-thiazol-4-yl]ethanethioamide.

Molecular Properties

Compound NameN-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[5-methyl-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]-1,3-thiazol-4-yl]ethanethioamide
PubChem CID142811313
Molecular FormulaC24H30F2N4OS2
Molecular Weight492.66 g/mol
Exact Mass492.18
IUPAC NameN-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[5-methyl-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]-1,3-thiazol-4-yl]ethanethioamide
SMILESC/N=C(\C=C(C)C)c1nc(CC(=S)NC[C@H]2CN(Cc3ccc(F)c(F)c3)CCO2)c(C)s1
InChIInChI=1S/C24H30F2N4OS2/c1-15(2)9-22(27-4)24-29-21(16(3)33-24)11-23(32)28-12-18-14-30(7-8-31-18)13-17-5-6-19(25)20(26)10-17/h5-6,9-10,18H,7-8,11-14H2,1-4H3,(H,28,32)/b27-22+/t18-/m0/s1
InChIKeyLUQIQMKQYQIAJV-HRYLHQQJSA-N
XLogP4.48
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[5-methyl-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]-1,3-thiazol-4-yl]ethanethioamide?
The IUPAC name of N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[5-methyl-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]-1,3-thiazol-4-yl]ethanethioamide (CID 142811313) is N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[5-methyl-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]-1,3-thiazol-4-yl]ethanethioamide.
What is the SMILES notation for N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[5-methyl-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]-1,3-thiazol-4-yl]ethanethioamide?
The canonical SMILES for N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[5-methyl-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]-1,3-thiazol-4-yl]ethanethioamide is C/N=C(\C=C(C)C)c1nc(CC(=S)NC[C@H]2CN(Cc3ccc(F)c(F)c3)CCO2)c(C)s1.
What is the InChIKey of N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[5-methyl-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]-1,3-thiazol-4-yl]ethanethioamide?
The InChIKey is LUQIQMKQYQIAJV-HRYLHQQJSA-N. The full InChI is InChI=1S/C24H30F2N4OS2/c1-15(2)9-22(27-4)24-29-21(16(3)33-24)11-23(32)28-12-18-14-30(7-8-31-18)13-17-5-6-19(25)20(26)10-17/h5-6,9-10,18H,7-8,11-14H2,1-4H3,(H,28,32)/b27-22+/t18-/m0/s1.
What are the key properties of N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[5-methyl-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]-1,3-thiazol-4-yl]ethanethioamide?
N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[5-methyl-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]-1,3-thiazol-4-yl]ethanethioamide has a molecular weight of 492.66 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[5-methyl-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]-1,3-thiazol-4-yl]ethanethioamide is sourced from PubChem (CID 142811313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).