[4-[2-(butylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone

C23H28N4OS — CID 165419116

IUPAC[4-[2-(butylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESCCCCNc1nc(C2(c3ccccc3)CCN(C(=O)c3cc[nH]c3)CC2)cs1
InChIInChI=1S/C23H28N4OS/c1-2-3-12-25-22-26-20(17-29-22)23(19-7-5-4-6-8-19)10-14-27(15-11-23)21(28)18-9-13-24-16-18/h4-9,13,16-17,24H,2-3,10-12,14-15H2,1H3,(H,25,26)
InChIKeySKCRRGDSCKAZJG-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.91
Rot. Bonds7

About [4-[2-(butylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone

[4-[2-(butylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone (PubChem CID 165419116) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is [4-[2-(butylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[4-[2-(butylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone
PubChem CID165419116
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name[4-[2-(butylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESCCCCNc1nc(C2(c3ccccc3)CCN(C(=O)c3cc[nH]c3)CC2)cs1
InChIInChI=1S/C23H28N4OS/c1-2-3-12-25-22-26-20(17-29-22)23(19-7-5-4-6-8-19)10-14-27(15-11-23)21(28)18-9-13-24-16-18/h4-9,13,16-17,24H,2-3,10-12,14-15H2,1H3,(H,25,26)
InChIKeySKCRRGDSCKAZJG-UHFFFAOYSA-N
XLogP4.91
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(butylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone?
The IUPAC name of [4-[2-(butylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone (CID 165419116) is [4-[2-(butylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [4-[2-(butylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for [4-[2-(butylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone is CCCCNc1nc(C2(c3ccccc3)CCN(C(=O)c3cc[nH]c3)CC2)cs1.
What is the InChIKey of [4-[2-(butylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone?
The InChIKey is SKCRRGDSCKAZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-2-3-12-25-22-26-20(17-29-22)23(19-7-5-4-6-8-19)10-14-27(15-11-23)21(28)18-9-13-24-16-18/h4-9,13,16-17,24H,2-3,10-12,14-15H2,1H3,(H,25,26).
What are the key properties of [4-[2-(butylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone?
[4-[2-(butylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone has a molecular weight of 408.57 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(butylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 165419116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).