N-[2-[di(propan-2-yl)amino]ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide

C19H25F3N4OS — CID 117079617

IUPACN-[2-[di(propan-2-yl)amino]ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
SMILESCC(C)N(CCNC(=O)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1)C(C)C
InChIInChI=1S/C19H25F3N4OS/c1-12(2)26(13(3)4)10-9-23-17(27)16-11-24-18(28-16)25-15-7-5-14(6-8-15)19(20,21)22/h5-8,11-13H,9-10H2,1-4H3,(H,23,27)(H,24,25)
InChIKeyVWJAEXOLXKHLKP-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.75
Rot. Bonds8

About N-[2-[di(propan-2-yl)amino]ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide

N-[2-[di(propan-2-yl)amino]ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide (PubChem CID 117079617) has the molecular formula C19H25F3N4OS and a molecular weight of 414.50 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[di(propan-2-yl)amino]ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
PubChem CID117079617
Molecular FormulaC19H25F3N4OS
Molecular Weight414.50 g/mol
Exact Mass414.17
IUPAC NameN-[2-[di(propan-2-yl)amino]ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
SMILESCC(C)N(CCNC(=O)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1)C(C)C
InChIInChI=1S/C19H25F3N4OS/c1-12(2)26(13(3)4)10-9-23-17(27)16-11-24-18(28-16)25-15-7-5-14(6-8-15)19(20,21)22/h5-8,11-13H,9-10H2,1-4H3,(H,23,27)(H,24,25)
InChIKeyVWJAEXOLXKHLKP-UHFFFAOYSA-N
XLogP4.75
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide (CID 117079617) is N-[2-[di(propan-2-yl)amino]ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide is CC(C)N(CCNC(=O)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1)C(C)C.
What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide?
The InChIKey is VWJAEXOLXKHLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4OS/c1-12(2)26(13(3)4)10-9-23-17(27)16-11-24-18(28-16)25-15-7-5-14(6-8-15)19(20,21)22/h5-8,11-13H,9-10H2,1-4H3,(H,23,27)(H,24,25).
What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide?
N-[2-[di(propan-2-yl)amino]ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide has a molecular weight of 414.50 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[di(propan-2-yl)amino]ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 117079617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).