[2-[[2-amino-6-[[(2Z)-2-piperidin-2-ylidene-1,3-oxazol-3-yl]methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethoxy)phenyl]propyl] 2,2-dimethylpropanoate

C31H38F3N5O5S — CID 170945415

IUPAC[2-[[2-amino-6-[[(2Z)-2-piperidin-2-ylidene-1,3-oxazol-3-yl]methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethoxy)phenyl]propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(C)(NSC(=O)Nc1c(N)cccc1CN1C=CO/C1=C1/CCCCN1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C31H38F3N5O5S/c1-29(2,3)27(40)43-19-30(4,21-10-8-11-22(17-21)44-31(32,33)34)38-45-28(41)37-25-20(9-7-12-23(25)35)18-39-15-16-42-26(39)24-13-5-6-14-36-24/h7-12,15-17,36,38H,5-6,13-14,18-19,35H2,1-4H3,(H,37,41)/b26-24-
InChIKeyHQMCMKKRJRJOGL-LCUIJRPUSA-N
MW649.74 g/mol
LogP6.69
Rot. Bonds9

About [2-[[2-amino-6-[[(2Z)-2-piperidin-2-ylidene-1,3-oxazol-3-yl]methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethoxy)phenyl]propyl] 2,2-dimethylpropanoate

[2-[[2-amino-6-[[(2Z)-2-piperidin-2-ylidene-1,3-oxazol-3-yl]methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethoxy)phenyl]propyl] 2,2-dimethylpropanoate (PubChem CID 170945415) has the molecular formula C31H38F3N5O5S and a molecular weight of 649.74 g/mol. Its IUPAC name is [2-[[2-amino-6-[[(2Z)-2-piperidin-2-ylidene-1,3-oxazol-3-yl]methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethoxy)phenyl]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[[2-amino-6-[[(2Z)-2-piperidin-2-ylidene-1,3-oxazol-3-yl]methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethoxy)phenyl]propyl] 2,2-dimethylpropanoate
PubChem CID170945415
Molecular FormulaC31H38F3N5O5S
Molecular Weight649.74 g/mol
Exact Mass649.25
IUPAC Name[2-[[2-amino-6-[[(2Z)-2-piperidin-2-ylidene-1,3-oxazol-3-yl]methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethoxy)phenyl]propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(C)(NSC(=O)Nc1c(N)cccc1CN1C=CO/C1=C1/CCCCN1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C31H38F3N5O5S/c1-29(2,3)27(40)43-19-30(4,21-10-8-11-22(17-21)44-31(32,33)34)38-45-28(41)37-25-20(9-7-12-23(25)35)18-39-15-16-42-26(39)24-13-5-6-14-36-24/h7-12,15-17,36,38H,5-6,13-14,18-19,35H2,1-4H3,(H,37,41)/b26-24-
InChIKeyHQMCMKKRJRJOGL-LCUIJRPUSA-N
XLogP6.69
TPSA127.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.74
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [2-[[2-amino-6-[[(2Z)-2-piperidin-2-ylidene-1,3-oxazol-3-yl]methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethoxy)phenyl]propyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[2-[[2-amino-6-[[(2Z)-5-methyl-2-piperidin-2-ylidene-1,3-oxazol-3-yl]methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethoxy)phenyl]propyl] 2,2-dimethylpropanoate
CID 170945401
[2-[[2-amino-6-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
CID 175520827
[2-[[2-amino-6-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
CID 170537521
[2-[[2-amino-6-[(2-imino-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate
CID 170537526
(4-amino-3-methylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116554006
[2-[[2-amino-6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate
CID 169080865
2-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192724
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide
CID 120921235
(1-aminocyclobutyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116598545
3,3-dimethyl-2-[3-(trifluoromethoxy)phenyl]butan-2-ol
CID 113302780
[2-[[2-amino-3-[(morpholine-4-carbonylamino)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
CID 169080846

Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-6-[[(2Z)-2-piperidin-2-ylidene-1,3-oxazol-3-yl]methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethoxy)phenyl]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[[2-amino-6-[[(2Z)-2-piperidin-2-ylidene-1,3-oxazol-3-yl]methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethoxy)phenyl]propyl] 2,2-dimethylpropanoate (CID 170945415) is [2-[[2-amino-6-[[(2Z)-2-piperidin-2-ylidene-1,3-oxazol-3-yl]methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethoxy)phenyl]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[[2-amino-6-[[(2Z)-2-piperidin-2-ylidene-1,3-oxazol-3-yl]methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethoxy)phenyl]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[[2-amino-6-[[(2Z)-2-piperidin-2-ylidene-1,3-oxazol-3-yl]methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethoxy)phenyl]propyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(C)(NSC(=O)Nc1c(N)cccc1CN1C=CO/C1=C1/CCCCN1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of [2-[[2-amino-6-[[(2Z)-2-piperidin-2-ylidene-1,3-oxazol-3-yl]methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethoxy)phenyl]propyl] 2,2-dimethylpropanoate?
The InChIKey is HQMCMKKRJRJOGL-LCUIJRPUSA-N. The full InChI is InChI=1S/C31H38F3N5O5S/c1-29(2,3)27(40)43-19-30(4,21-10-8-11-22(17-21)44-31(32,33)34)38-45-28(41)37-25-20(9-7-12-23(25)35)18-39-15-16-42-26(39)24-13-5-6-14-36-24/h7-12,15-17,36,38H,5-6,13-14,18-19,35H2,1-4H3,(H,37,41)/b26-24-.
What are the key properties of [2-[[2-amino-6-[[(2Z)-2-piperidin-2-ylidene-1,3-oxazol-3-yl]methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethoxy)phenyl]propyl] 2,2-dimethylpropanoate?
[2-[[2-amino-6-[[(2Z)-2-piperidin-2-ylidene-1,3-oxazol-3-yl]methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethoxy)phenyl]propyl] 2,2-dimethylpropanoate has a molecular weight of 649.74 g/mol, XLogP of 6.69, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-6-[[(2Z)-2-piperidin-2-ylidene-1,3-oxazol-3-yl]methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethoxy)phenyl]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 170945415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).