[4-amino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone

C22H25N5O2S — CID 134812699

IUPAC[4-amino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2ccccc2)s1
InChIInChI=1S/C22H25N5O2S/c1-26-10-12-27(13-11-26)16-8-9-17(18(14-16)29-2)24-22-25-21(23)20(30-22)19(28)15-6-4-3-5-7-15/h3-9,14H,10-13,23H2,1-2H3,(H,24,25)
InChIKeyFAJIIOCNEPZQTR-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.46
Rot. Bonds6

About [4-amino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone

[4-amino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone (PubChem CID 134812699) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is [4-amino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-amino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone
PubChem CID134812699
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name[4-amino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2ccccc2)s1
InChIInChI=1S/C22H25N5O2S/c1-26-10-12-27(13-11-26)16-8-9-17(18(14-16)29-2)24-22-25-21(23)20(30-22)19(28)15-6-4-3-5-7-15/h3-9,14H,10-13,23H2,1-2H3,(H,24,25)
InChIKeyFAJIIOCNEPZQTR-UHFFFAOYSA-N
XLogP3.46
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone?
The IUPAC name of [4-amino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone (CID 134812699) is [4-amino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone.
What is the SMILES notation for [4-amino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone?
The canonical SMILES for [4-amino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone is COc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2ccccc2)s1.
What is the InChIKey of [4-amino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone?
The InChIKey is FAJIIOCNEPZQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-26-10-12-27(13-11-26)16-8-9-17(18(14-16)29-2)24-22-25-21(23)20(30-22)19(28)15-6-4-3-5-7-15/h3-9,14H,10-13,23H2,1-2H3,(H,24,25).
What are the key properties of [4-amino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone?
[4-amino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone has a molecular weight of 423.54 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone is sourced from PubChem (CID 134812699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).