[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

C32H40F3N5O5S — CID 170945401

IUPAC[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
SMILESCC1=CN(Cc2cccc(N)c2NC(=O)SNC(C)(COC(=O)C(C)(C)C)c2cccc(OC(F)(F)F)c2)/C(=C2\CCCCN2)O1
InChIInChI=1S/C32H40F3N5O5S/c1-20-17-40(27(44-20)25-14-6-7-15-37-25)18-21-10-8-13-24(36)26(21)38-29(42)46-39-31(5,19-43-28(41)30(2,3)4)22-11-9-12-23(16-22)45-32(33,34)35/h8-13,16-17,37,39H,6-7,14-15,18-19,36H2,1-5H3,(H,38,42)/b27-25-
InChIKeyQQBCFWJKEJOOGS-RFBIWTDZSA-N
MW663.76 g/mol
LogP7.08
Rot. Bonds9

About [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

[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 (PubChem CID 170945401) has the molecular formula C32H40F3N5O5S and a molecular weight of 663.76 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID170945401
Molecular FormulaC32H40F3N5O5S
Molecular Weight663.76 g/mol
Exact Mass663.27
IUPAC Name[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
SMILESCC1=CN(Cc2cccc(N)c2NC(=O)SNC(C)(COC(=O)C(C)(C)C)c2cccc(OC(F)(F)F)c2)/C(=C2\CCCCN2)O1
InChIInChI=1S/C32H40F3N5O5S/c1-20-17-40(27(44-20)25-14-6-7-15-37-25)18-21-10-8-13-24(36)26(21)38-29(42)46-39-31(5,19-43-28(41)30(2,3)4)22-11-9-12-23(16-22)45-32(33,34)35/h8-13,16-17,37,39H,6-7,14-15,18-19,36H2,1-5H3,(H,38,42)/b27-25-
InChIKeyQQBCFWJKEJOOGS-RFBIWTDZSA-N
XLogP7.08
TPSA127.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.76
LogP ≤ 57.08
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'}

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Related Compounds

[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
[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-amino-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116554707
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1=CN(Cc2cccc(N)c2NC(=O)SNC(C)(COC(=O)C(C)(C)C)c2cccc(OC(F)(F)F)c2)/C(=C2\CCCCN2)O1.
What is the InChIKey of [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?
The InChIKey is QQBCFWJKEJOOGS-RFBIWTDZSA-N. The full InChI is InChI=1S/C32H40F3N5O5S/c1-20-17-40(27(44-20)25-14-6-7-15-37-25)18-21-10-8-13-24(36)26(21)38-29(42)46-39-31(5,19-43-28(41)30(2,3)4)22-11-9-12-23(16-22)45-32(33,34)35/h8-13,16-17,37,39H,6-7,14-15,18-19,36H2,1-5H3,(H,38,42)/b27-25-.
What are the key properties of [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?
[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 has a molecular weight of 663.76 g/mol, XLogP of 7.08, 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)-5-methyl-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 170945401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).