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

C26H31N5OS — CID 11561703

IUPAC[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCC5)CC4)cc3)nc2N)c1
InChIInChI=1S/C26H31N5OS/c1-18-5-4-6-19(17-18)23(32)24-25(27)29-26(33-24)28-20-7-9-21(10-8-20)31-15-11-22(12-16-31)30-13-2-3-14-30/h4-10,17,22H,2-3,11-16,27H2,1H3,(H,28,29)
InChIKeyJVJKUWUXLTZVLO-UHFFFAOYSA-N
MW461.64 g/mol
LogP5.07
Rot. Bonds6

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

[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone (PubChem CID 11561703) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
PubChem CID11561703
Molecular FormulaC26H31N5OS
Molecular Weight461.64 g/mol
Exact Mass461.22
IUPAC Name[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCC5)CC4)cc3)nc2N)c1
InChIInChI=1S/C26H31N5OS/c1-18-5-4-6-19(17-18)23(32)24-25(27)29-26(33-24)28-20-7-9-21(10-8-20)31-15-11-22(12-16-31)30-13-2-3-14-30/h4-10,17,22H,2-3,11-16,27H2,1H3,(H,28,29)
InChIKeyJVJKUWUXLTZVLO-UHFFFAOYSA-N
XLogP5.07
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.64
LogP ≤ 55.07
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-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone (CID 11561703) is [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCC5)CC4)cc3)nc2N)c1.
What is the InChIKey of [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone?
The InChIKey is JVJKUWUXLTZVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5OS/c1-18-5-4-6-19(17-18)23(32)24-25(27)29-26(33-24)28-20-7-9-21(10-8-20)31-15-11-22(12-16-31)30-13-2-3-14-30/h4-10,17,22H,2-3,11-16,27H2,1H3,(H,28,29).
What are the key properties of [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone?
[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone has a molecular weight of 461.64 g/mol, XLogP of 5.07, 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-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 11561703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).