[4-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone

C24H21N3O2S — CID 46943022

IUPAC[4-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone
SMILESCOc1ccc(C(N)c2csc(Nc3ccc(C(=O)c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C24H21N3O2S/c1-29-20-13-9-16(10-14-20)22(25)21-15-30-24(27-21)26-19-11-7-18(8-12-19)23(28)17-5-3-2-4-6-17/h2-15,22H,25H2,1H3,(H,26,27)
InChIKeyDTNQJZQANPTSQQ-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.17
Rot. Bonds7

About [4-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone

[4-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone (PubChem CID 46943022) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is [4-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone
PubChem CID46943022
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name[4-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone
SMILESCOc1ccc(C(N)c2csc(Nc3ccc(C(=O)c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C24H21N3O2S/c1-29-20-13-9-16(10-14-20)22(25)21-15-30-24(27-21)26-19-11-7-18(8-12-19)23(28)17-5-3-2-4-6-17/h2-15,22H,25H2,1H3,(H,26,27)
InChIKeyDTNQJZQANPTSQQ-UHFFFAOYSA-N
XLogP5.17
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone?
The IUPAC name of [4-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone (CID 46943022) is [4-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone?
The canonical SMILES for [4-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone is COc1ccc(C(N)c2csc(Nc3ccc(C(=O)c4ccccc4)cc3)n2)cc1.
What is the InChIKey of [4-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone?
The InChIKey is DTNQJZQANPTSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-29-20-13-9-16(10-14-20)22(25)21-15-30-24(27-21)26-19-11-7-18(8-12-19)23(28)17-5-3-2-4-6-17/h2-15,22H,25H2,1H3,(H,26,27).
What are the key properties of [4-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone?
[4-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone has a molecular weight of 415.52 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone is sourced from PubChem (CID 46943022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).