tert-butyl N-[3-[2-(2-chloro-6-methylpyridine-3-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate

C25H26ClF3N4O4S — CID 142261279

IUPACtert-butyl N-[3-[2-(2-chloro-6-methylpyridine-3-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate
SMILESCc1ccc(C(=O)/N=c2\scc(-c3ccc(OC(F)(F)F)cc3)n2CCCNC(=O)OC(C)(C)C)c(Cl)n1
InChIInChI=1S/C25H26ClF3N4O4S/c1-15-6-11-18(20(26)31-15)21(34)32-22-33(13-5-12-30-23(35)37-24(2,3)4)19(14-38-22)16-7-9-17(10-8-16)36-25(27,28)29/h6-11,14H,5,12-13H2,1-4H3,(H,30,35)/b32-22-
InChIKeyBSYQLVRFURJOBU-JDCMOKTRSA-N
MW571.02 g/mol
LogP6.13
Rot. Bonds7

About tert-butyl N-[3-[2-(2-chloro-6-methylpyridine-3-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate

tert-butyl N-[3-[2-(2-chloro-6-methylpyridine-3-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate (PubChem CID 142261279) has the molecular formula C25H26ClF3N4O4S and a molecular weight of 571.02 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(2-chloro-6-methylpyridine-3-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(2-chloro-6-methylpyridine-3-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate
PubChem CID142261279
Molecular FormulaC25H26ClF3N4O4S
Molecular Weight571.02 g/mol
Exact Mass570.13
IUPAC Nametert-butyl N-[3-[2-(2-chloro-6-methylpyridine-3-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate
SMILESCc1ccc(C(=O)/N=c2\scc(-c3ccc(OC(F)(F)F)cc3)n2CCCNC(=O)OC(C)(C)C)c(Cl)n1
InChIInChI=1S/C25H26ClF3N4O4S/c1-15-6-11-18(20(26)31-15)21(34)32-22-33(13-5-12-30-23(35)37-24(2,3)4)19(14-38-22)16-7-9-17(10-8-16)36-25(27,28)29/h6-11,14H,5,12-13H2,1-4H3,(H,30,35)/b32-22-
InChIKeyBSYQLVRFURJOBU-JDCMOKTRSA-N
XLogP6.13
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.02
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(2-chloro-6-methylpyridine-3-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(2-chloro-6-methylpyridine-3-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate (CID 142261279) is tert-butyl N-[3-[2-(2-chloro-6-methylpyridine-3-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(2-chloro-6-methylpyridine-3-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(2-chloro-6-methylpyridine-3-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate is Cc1ccc(C(=O)/N=c2\scc(-c3ccc(OC(F)(F)F)cc3)n2CCCNC(=O)OC(C)(C)C)c(Cl)n1.
What is the InChIKey of tert-butyl N-[3-[2-(2-chloro-6-methylpyridine-3-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate?
The InChIKey is BSYQLVRFURJOBU-JDCMOKTRSA-N. The full InChI is InChI=1S/C25H26ClF3N4O4S/c1-15-6-11-18(20(26)31-15)21(34)32-22-33(13-5-12-30-23(35)37-24(2,3)4)19(14-38-22)16-7-9-17(10-8-16)36-25(27,28)29/h6-11,14H,5,12-13H2,1-4H3,(H,30,35)/b32-22-.
What are the key properties of tert-butyl N-[3-[2-(2-chloro-6-methylpyridine-3-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate?
tert-butyl N-[3-[2-(2-chloro-6-methylpyridine-3-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate has a molecular weight of 571.02 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(2-chloro-6-methylpyridine-3-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate is sourced from PubChem (CID 142261279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).