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

C27H33N5OS — CID 11655868

IUPAC[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3)nc2N)c1
InChIInChI=1S/C27H33N5OS/c1-19-6-5-7-20(18-19)24(33)25-26(28)30-27(34-25)29-21-8-10-22(11-9-21)32-16-12-23(13-17-32)31-14-3-2-4-15-31/h5-11,18,23H,2-4,12-17,28H2,1H3,(H,29,30)
InChIKeyBJBLKWHMMUGMBL-UHFFFAOYSA-N
MW475.66 g/mol
LogP5.46
Rot. Bonds6

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

[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone (PubChem CID 11655868) has the molecular formula C27H33N5OS and a molecular weight of 475.66 g/mol. Its IUPAC name is [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
PubChem CID11655868
Molecular FormulaC27H33N5OS
Molecular Weight475.66 g/mol
Exact Mass475.24
IUPAC Name[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3)nc2N)c1
InChIInChI=1S/C27H33N5OS/c1-19-6-5-7-20(18-19)24(33)25-26(28)30-27(34-25)29-21-8-10-22(11-9-21)32-16-12-23(13-17-32)31-14-3-2-4-15-31/h5-11,18,23H,2-4,12-17,28H2,1H3,(H,29,30)
InChIKeyBJBLKWHMMUGMBL-UHFFFAOYSA-N
XLogP5.46
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone (CID 11655868) is [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3)nc2N)c1.
What is the InChIKey of [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone?
The InChIKey is BJBLKWHMMUGMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5OS/c1-19-6-5-7-20(18-19)24(33)25-26(28)30-27(34-25)29-21-8-10-22(11-9-21)32-16-12-23(13-17-32)31-14-3-2-4-15-31/h5-11,18,23H,2-4,12-17,28H2,1H3,(H,29,30).
What are the key properties of [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone?
[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone has a molecular weight of 475.66 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 11655868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).