[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone

C27H33N5O2S — CID 11677592

IUPAC[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone
SMILESCCc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc2N)c1
InChIInChI=1S/C27H33N5O2S/c1-2-19-4-3-5-20(18-19)24(33)25-26(28)30-27(35-25)29-21-6-8-22(9-7-21)31-12-10-23(11-13-31)32-14-16-34-17-15-32/h3-9,18,23H,2,10-17,28H2,1H3,(H,29,30)
InChIKeyLVTNHTBKJIGQLR-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.56
Rot. Bonds7

About [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone

[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone (PubChem CID 11677592) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone
PubChem CID11677592
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC Name[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone
SMILESCCc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc2N)c1
InChIInChI=1S/C27H33N5O2S/c1-2-19-4-3-5-20(18-19)24(33)25-26(28)30-27(35-25)29-21-6-8-22(9-7-21)31-12-10-23(11-13-31)32-14-16-34-17-15-32/h3-9,18,23H,2,10-17,28H2,1H3,(H,29,30)
InChIKeyLVTNHTBKJIGQLR-UHFFFAOYSA-N
XLogP4.56
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone?
The IUPAC name of [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone (CID 11677592) is [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone is CCc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc2N)c1.
What is the InChIKey of [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone?
The InChIKey is LVTNHTBKJIGQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-2-19-4-3-5-20(18-19)24(33)25-26(28)30-27(35-25)29-21-6-8-22(9-7-21)31-12-10-23(11-13-31)32-14-16-34-17-15-32/h3-9,18,23H,2,10-17,28H2,1H3,(H,29,30).
What are the key properties of [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone?
[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone has a molecular weight of 491.66 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone is sourced from PubChem (CID 11677592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).