1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-2-ylurea;2,2,2-trifluoroacetic acid

C39H43F3N6O3S — CID 44536452

IUPAC1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-2-ylurea;2,2,2-trifluoroacetic acid
SMILESCN1CCN(CCCN(Cc2csc(-c3ccc(CNCc4ccccc4)cc3)n2)C(=O)Nc2ccc3ccccc3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H42N6OS.C2HF3O2/c1-41-20-22-42(23-21-41)18-7-19-43(37(44)40-34-17-16-31-10-5-6-11-33(31)24-34)27-35-28-45-36(39-35)32-14-12-30(13-15-32)26-38-25-29-8-3-2-4-9-29;3-2(4,5)1(6)7/h2-6,8-17,24,28,38H,7,18-23,25-27H2,1H3,(H,40,44);(H,6,7)
InChIKeySUBBJFNCZXEOKJ-UHFFFAOYSA-N
MW732.87 g/mol
LogP7.56
Rot. Bonds12

About 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-2-ylurea;2,2,2-trifluoroacetic acid

1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-2-ylurea;2,2,2-trifluoroacetic acid (PubChem CID 44536452) has the molecular formula C39H43F3N6O3S and a molecular weight of 732.87 g/mol. Its IUPAC name is 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-2-ylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-2-ylurea;2,2,2-trifluoroacetic acid
PubChem CID44536452
Molecular FormulaC39H43F3N6O3S
Molecular Weight732.87 g/mol
Exact Mass732.31
IUPAC Name1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-2-ylurea;2,2,2-trifluoroacetic acid
SMILESCN1CCN(CCCN(Cc2csc(-c3ccc(CNCc4ccccc4)cc3)n2)C(=O)Nc2ccc3ccccc3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H42N6OS.C2HF3O2/c1-41-20-22-42(23-21-41)18-7-19-43(37(44)40-34-17-16-31-10-5-6-11-33(31)24-34)27-35-28-45-36(39-35)32-14-12-30(13-15-32)26-38-25-29-8-3-2-4-9-29;3-2(4,5)1(6)7/h2-6,8-17,24,28,38H,7,18-23,25-27H2,1H3,(H,40,44);(H,6,7)
InChIKeySUBBJFNCZXEOKJ-UHFFFAOYSA-N
XLogP7.56
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.87
LogP ≤ 57.56
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]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-2-ylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-2-ylurea;2,2,2-trifluoroacetic acid (CID 44536452) is 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-2-ylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-2-ylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-2-ylurea;2,2,2-trifluoroacetic acid is CN1CCN(CCCN(Cc2csc(-c3ccc(CNCc4ccccc4)cc3)n2)C(=O)Nc2ccc3ccccc3c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-2-ylurea;2,2,2-trifluoroacetic acid?
The InChIKey is SUBBJFNCZXEOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6OS.C2HF3O2/c1-41-20-22-42(23-21-41)18-7-19-43(37(44)40-34-17-16-31-10-5-6-11-33(31)24-34)27-35-28-45-36(39-35)32-14-12-30(13-15-32)26-38-25-29-8-3-2-4-9-29;3-2(4,5)1(6)7/h2-6,8-17,24,28,38H,7,18-23,25-27H2,1H3,(H,40,44);(H,6,7).
What are the key properties of 1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-2-ylurea;2,2,2-trifluoroacetic acid?
1-[[2-[4-[(benzylamino)methyl]phenyl]-1,3-thiazol-4-yl]methyl]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-2-ylurea;2,2,2-trifluoroacetic acid has a molecular weight of 732.87 g/mol, XLogP of 7.56, 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]-1-[3-(4-methylpiperazin-1-yl)propyl]-3-naphthalen-2-ylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).