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

C26H31N5O2S — CID 11662950

IUPAC[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc2N)c1
InChIInChI=1S/C26H31N5O2S/c1-18-3-2-4-19(17-18)23(32)24-25(27)29-26(34-24)28-20-5-7-21(8-6-20)30-11-9-22(10-12-30)31-13-15-33-16-14-31/h2-8,17,22H,9-16,27H2,1H3,(H,28,29)
InChIKeyRVYHAOHZBNJKOV-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.31
Rot. Bonds6

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

[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone (PubChem CID 11662950) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
PubChem CID11662950
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc2N)c1
InChIInChI=1S/C26H31N5O2S/c1-18-3-2-4-19(17-18)23(32)24-25(27)29-26(34-24)28-20-5-7-21(8-6-20)30-11-9-22(10-12-30)31-13-15-33-16-14-31/h2-8,17,22H,9-16,27H2,1H3,(H,28,29)
InChIKeyRVYHAOHZBNJKOV-UHFFFAOYSA-N
XLogP4.31
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.31
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-methylphenyl)methanone?
The IUPAC name of [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone (CID 11662950) is [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone is Cc1cccc(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-methylphenyl)methanone?
The InChIKey is RVYHAOHZBNJKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-18-3-2-4-19(17-18)23(32)24-25(27)29-26(34-24)28-20-5-7-21(8-6-20)30-11-9-22(10-12-30)31-13-15-33-16-14-31/h2-8,17,22H,9-16,27H2,1H3,(H,28,29).
What are the key properties of [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone?
[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone has a molecular weight of 477.63 g/mol, XLogP of 4.31, 6 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-methylphenyl)methanone is sourced from PubChem (CID 11662950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).