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

C18H21ClF2N6OS — CID 88996826

IUPAC1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[5-chloro-1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea
SMILESC=C/C=C(\C=C/N)c1sc(NC(=O)NCCc2ncn(CC(F)F)c2Cl)nc1C
InChIInChI=1S/C18H21ClF2N6OS/c1-3-4-12(5-7-22)15-11(2)25-18(29-15)26-17(28)23-8-6-13-16(19)27(10-24-13)9-14(20)21/h3-5,7,10,14H,1,6,8-9,22H2,2H3,(H2,23,25,26,28)/b7-5-,12-4+
InChIKeyDKFBFPTYVAGEIO-NIZDWENVSA-N
MW442.92 g/mol
LogP3.97
Rot. Bonds9

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

1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[5-chloro-1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea (PubChem CID 88996826) has the molecular formula C18H21ClF2N6OS and a molecular weight of 442.92 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-[5-chloro-1-(2,2-difluoroethyl)imidazol-4-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-[5-chloro-1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea
PubChem CID88996826
Molecular FormulaC18H21ClF2N6OS
Molecular Weight442.92 g/mol
Exact Mass442.12
IUPAC Name1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[5-chloro-1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea
SMILESC=C/C=C(\C=C/N)c1sc(NC(=O)NCCc2ncn(CC(F)F)c2Cl)nc1C
InChIInChI=1S/C18H21ClF2N6OS/c1-3-4-12(5-7-22)15-11(2)25-18(29-15)26-17(28)23-8-6-13-16(19)27(10-24-13)9-14(20)21/h3-5,7,10,14H,1,6,8-9,22H2,2H3,(H2,23,25,26,28)/b7-5-,12-4+
InChIKeyDKFBFPTYVAGEIO-NIZDWENVSA-N
XLogP3.97
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 53.97
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-[5-chloro-1-(2,2-difluoroethyl)imidazol-4-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-[5-chloro-1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea (CID 88996826) is 1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[5-chloro-1-(2,2-difluoroethyl)imidazol-4-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-[5-chloro-1-(2,2-difluoroethyl)imidazol-4-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-[5-chloro-1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea is C=C/C=C(\C=C/N)c1sc(NC(=O)NCCc2ncn(CC(F)F)c2Cl)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-[5-chloro-1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea?
The InChIKey is DKFBFPTYVAGEIO-NIZDWENVSA-N. The full InChI is InChI=1S/C18H21ClF2N6OS/c1-3-4-12(5-7-22)15-11(2)25-18(29-15)26-17(28)23-8-6-13-16(19)27(10-24-13)9-14(20)21/h3-5,7,10,14H,1,6,8-9,22H2,2H3,(H2,23,25,26,28)/b7-5-,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-[5-chloro-1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea?
1-[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-[2-[5-chloro-1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea has a molecular weight of 442.92 g/mol, XLogP of 3.97, 9 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-[5-chloro-1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]urea is sourced from PubChem (CID 88996826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).