1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-3-cyclohexyl-1-(3-imidazol-1-ylpropyl)urea;2,2,2-trifluoroacetic acid

C33H39F3N6O3S — CID 44536458

IUPAC1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-3-cyclohexyl-1-(3-imidazol-1-ylpropyl)urea;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCCCC1)N(CCCn1ccnc1)Cc1csc(-c2ccc(CNCc3ccccc3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H38N6OS.C2HF3O2/c38-31(35-28-10-5-2-6-11-28)37(18-7-17-36-19-16-32-24-36)22-29-23-39-30(34-29)27-14-12-26(13-15-27)21-33-20-25-8-3-1-4-9-25;3-2(4,5)1(6)7/h1,3-4,8-9,12-16,19,23-24,28,33H,2,5-7,10-11,17-18,20-22H2,(H,35,38);(H,6,7)
InChIKeyKTANUOBQWMJLOQ-UHFFFAOYSA-N
MW656.78 g/mol
LogP6.86
Rot. Bonds12

About 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-3-cyclohexyl-1-(3-imidazol-1-ylpropyl)urea;2,2,2-trifluoroacetic acid

1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-3-cyclohexyl-1-(3-imidazol-1-ylpropyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 44536458) has the molecular formula C33H39F3N6O3S and a molecular weight of 656.78 g/mol. Its IUPAC name is 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-3-cyclohexyl-1-(3-imidazol-1-ylpropyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-3-cyclohexyl-1-(3-imidazol-1-ylpropyl)urea;2,2,2-trifluoroacetic acid
PubChem CID44536458
Molecular FormulaC33H39F3N6O3S
Molecular Weight656.78 g/mol
Exact Mass656.28
IUPAC Name1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-3-cyclohexyl-1-(3-imidazol-1-ylpropyl)urea;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCCCC1)N(CCCn1ccnc1)Cc1csc(-c2ccc(CNCc3ccccc3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H38N6OS.C2HF3O2/c38-31(35-28-10-5-2-6-11-28)37(18-7-17-36-19-16-32-24-36)22-29-23-39-30(34-29)27-14-12-26(13-15-27)21-33-20-25-8-3-1-4-9-25;3-2(4,5)1(6)7/h1,3-4,8-9,12-16,19,23-24,28,33H,2,5-7,10-11,17-18,20-22H2,(H,35,38);(H,6,7)
InChIKeyKTANUOBQWMJLOQ-UHFFFAOYSA-N
XLogP6.86
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-3-cyclohexyl-1-(3-imidazol-1-ylpropyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-3-cyclohexyl-1-(3-imidazol-1-ylpropyl)urea;2,2,2-trifluoroacetic acid (CID 44536458) is 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-3-cyclohexyl-1-(3-imidazol-1-ylpropyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-3-cyclohexyl-1-(3-imidazol-1-ylpropyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-3-cyclohexyl-1-(3-imidazol-1-ylpropyl)urea;2,2,2-trifluoroacetic acid is O=C(NC1CCCCC1)N(CCCn1ccnc1)Cc1csc(-c2ccc(CNCc3ccccc3)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-3-cyclohexyl-1-(3-imidazol-1-ylpropyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is KTANUOBQWMJLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6OS.C2HF3O2/c38-31(35-28-10-5-2-6-11-28)37(18-7-17-36-19-16-32-24-36)22-29-23-39-30(34-29)27-14-12-26(13-15-27)21-33-20-25-8-3-1-4-9-25;3-2(4,5)1(6)7/h1,3-4,8-9,12-16,19,23-24,28,33H,2,5-7,10-11,17-18,20-22H2,(H,35,38);(H,6,7).
What are the key properties of 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-3-cyclohexyl-1-(3-imidazol-1-ylpropyl)urea;2,2,2-trifluoroacetic acid?
1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-3-cyclohexyl-1-(3-imidazol-1-ylpropyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 656.78 g/mol, XLogP of 6.86, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-3-cyclohexyl-1-(3-imidazol-1-ylpropyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).