1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]urea

C17H19F3N6OS — CID 88996788

IUPAC1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]urea
SMILESC=C/C=C(\C=C/N)c1sc(NC(=O)NCCn2cnc(C(F)(F)F)c2)nc1C
InChIInChI=1S/C17H19F3N6OS/c1-3-4-12(5-6-21)14-11(2)24-16(28-14)25-15(27)22-7-8-26-9-13(23-10-26)17(18,19)20/h3-6,9-10H,1,7-8,21H2,2H3,(H2,22,24,25,27)/b6-5-,12-4+
InChIKeyHQAKWEAJQXPYKV-JWUPWDRQSA-N
MW412.44 g/mol
LogP3.53
Rot. Bonds7

About 1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]urea

1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]urea (PubChem CID 88996788) has the molecular formula C17H19F3N6OS and a molecular weight of 412.44 g/mol. Its IUPAC name is 1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]urea
PubChem CID88996788
Molecular FormulaC17H19F3N6OS
Molecular Weight412.44 g/mol
Exact Mass412.13
IUPAC Name1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]urea
SMILESC=C/C=C(\C=C/N)c1sc(NC(=O)NCCn2cnc(C(F)(F)F)c2)nc1C
InChIInChI=1S/C17H19F3N6OS/c1-3-4-12(5-6-21)14-11(2)24-16(28-14)25-15(27)22-7-8-26-9-13(23-10-26)17(18,19)20/h3-6,9-10H,1,7-8,21H2,2H3,(H2,22,24,25,27)/b6-5-,12-4+
InChIKeyHQAKWEAJQXPYKV-JWUPWDRQSA-N
XLogP3.53
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]urea?
The IUPAC name of 1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]urea (CID 88996788) is 1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]urea.
What is the SMILES notation for 1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]urea?
The canonical SMILES for 1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]urea is C=C/C=C(\C=C/N)c1sc(NC(=O)NCCn2cnc(C(F)(F)F)c2)nc1C.
What is the InChIKey of 1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]urea?
The InChIKey is HQAKWEAJQXPYKV-JWUPWDRQSA-N. The full InChI is InChI=1S/C17H19F3N6OS/c1-3-4-12(5-6-21)14-11(2)24-16(28-14)25-15(27)22-7-8-26-9-13(23-10-26)17(18,19)20/h3-6,9-10H,1,7-8,21H2,2H3,(H2,22,24,25,27)/b6-5-,12-4+.
What are the key properties of 1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]urea?
1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]urea has a molecular weight of 412.44 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]urea is sourced from PubChem (CID 88996788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).