2-chloro-N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide

C22H24ClFN4O3S — CID 55788509

IUPAC2-chloro-N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCN(CC(=O)NC2CC2)CC1
InChIInChI=1S/C22H24ClFN4O3S/c1-13-10-19(26-21(30)16-5-2-14(24)11-17(16)23)32-20(13)22(31)28-8-6-27(7-9-28)12-18(29)25-15-3-4-15/h2,5,10-11,15H,3-4,6-9,12H2,1H3,(H,25,29)(H,26,30)
InChIKeyIVDVKQNYDHJIQU-UHFFFAOYSA-N
MW478.98 g/mol
LogP3.14
Rot. Bonds6

About 2-chloro-N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide

2-chloro-N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide (PubChem CID 55788509) has the molecular formula C22H24ClFN4O3S and a molecular weight of 478.98 g/mol. Its IUPAC name is 2-chloro-N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide
PubChem CID55788509
Molecular FormulaC22H24ClFN4O3S
Molecular Weight478.98 g/mol
Exact Mass478.12
IUPAC Name2-chloro-N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCN(CC(=O)NC2CC2)CC1
InChIInChI=1S/C22H24ClFN4O3S/c1-13-10-19(26-21(30)16-5-2-14(24)11-17(16)23)32-20(13)22(31)28-8-6-27(7-9-28)12-18(29)25-15-3-4-15/h2,5,10-11,15H,3-4,6-9,12H2,1H3,(H,25,29)(H,26,30)
InChIKeyIVDVKQNYDHJIQU-UHFFFAOYSA-N
XLogP3.14
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide (CID 55788509) is 2-chloro-N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide is Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCN(CC(=O)NC2CC2)CC1.
What is the InChIKey of 2-chloro-N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide?
The InChIKey is IVDVKQNYDHJIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O3S/c1-13-10-19(26-21(30)16-5-2-14(24)11-17(16)23)32-20(13)22(31)28-8-6-27(7-9-28)12-18(29)25-15-3-4-15/h2,5,10-11,15H,3-4,6-9,12H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 2-chloro-N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide?
2-chloro-N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide has a molecular weight of 478.98 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 55788509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).