N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]thiophene-2-carboxamide

C22H24BrN3O3S — CID 46019325

IUPACN-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]thiophene-2-carboxamide
SMILESC=CCNC(=O)C(NC(=O)c1cccs1)C1CCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C22H24BrN3O3S/c1-2-10-24-21(28)19(25-20(27)18-7-4-13-30-18)15-8-11-26(12-9-15)22(29)16-5-3-6-17(23)14-16/h2-7,13-15,19H,1,8-12H2,(H,24,28)(H,25,27)
InChIKeyPIYAMKVFEPWHCS-UHFFFAOYSA-N
MW490.42 g/mol
LogP3.46
Rot. Bonds7

About N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]thiophene-2-carboxamide

N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]thiophene-2-carboxamide (PubChem CID 46019325) has the molecular formula C22H24BrN3O3S and a molecular weight of 490.42 g/mol. Its IUPAC name is N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]thiophene-2-carboxamide
PubChem CID46019325
Molecular FormulaC22H24BrN3O3S
Molecular Weight490.42 g/mol
Exact Mass489.07
IUPAC NameN-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]thiophene-2-carboxamide
SMILESC=CCNC(=O)C(NC(=O)c1cccs1)C1CCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C22H24BrN3O3S/c1-2-10-24-21(28)19(25-20(27)18-7-4-13-30-18)15-8-11-26(12-9-15)22(29)16-5-3-6-17(23)14-16/h2-7,13-15,19H,1,8-12H2,(H,24,28)(H,25,27)
InChIKeyPIYAMKVFEPWHCS-UHFFFAOYSA-N
XLogP3.46
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]thiophene-2-carboxamide (CID 46019325) is N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]thiophene-2-carboxamide is C=CCNC(=O)C(NC(=O)c1cccs1)C1CCN(C(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]thiophene-2-carboxamide?
The InChIKey is PIYAMKVFEPWHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3S/c1-2-10-24-21(28)19(25-20(27)18-7-4-13-30-18)15-8-11-26(12-9-15)22(29)16-5-3-6-17(23)14-16/h2-7,13-15,19H,1,8-12H2,(H,24,28)(H,25,27).
What are the key properties of N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]thiophene-2-carboxamide?
N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]thiophene-2-carboxamide has a molecular weight of 490.42 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 46019325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).