2-chloro-4-fluoro-N-[4-methyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]benzamide

C21H19ClFN5O2S — CID 46480136

IUPAC2-chloro-4-fluoro-N-[4-methyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H19ClFN5O2S/c1-13-11-17(26-19(29)15-4-3-14(23)12-16(15)22)31-18(13)20(30)27-7-9-28(10-8-27)21-24-5-2-6-25-21/h2-6,11-12H,7-10H2,1H3,(H,26,29)
InChIKeyFVOOKWAHZOIBBA-UHFFFAOYSA-N
MW459.93 g/mol
LogP3.85
Rot. Bonds4

About 2-chloro-4-fluoro-N-[4-methyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]benzamide

2-chloro-4-fluoro-N-[4-methyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]benzamide (PubChem CID 46480136) has the molecular formula C21H19ClFN5O2S and a molecular weight of 459.93 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[4-methyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[4-methyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]benzamide
PubChem CID46480136
Molecular FormulaC21H19ClFN5O2S
Molecular Weight459.93 g/mol
Exact Mass459.09
IUPAC Name2-chloro-4-fluoro-N-[4-methyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H19ClFN5O2S/c1-13-11-17(26-19(29)15-4-3-14(23)12-16(15)22)31-18(13)20(30)27-7-9-28(10-8-27)21-24-5-2-6-25-21/h2-6,11-12H,7-10H2,1H3,(H,26,29)
InChIKeyFVOOKWAHZOIBBA-UHFFFAOYSA-N
XLogP3.85
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[4-methyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[4-methyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]benzamide (CID 46480136) is 2-chloro-4-fluoro-N-[4-methyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[4-methyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[4-methyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]benzamide is Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-chloro-4-fluoro-N-[4-methyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]benzamide?
The InChIKey is FVOOKWAHZOIBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2S/c1-13-11-17(26-19(29)15-4-3-14(23)12-16(15)22)31-18(13)20(30)27-7-9-28(10-8-27)21-24-5-2-6-25-21/h2-6,11-12H,7-10H2,1H3,(H,26,29).
What are the key properties of 2-chloro-4-fluoro-N-[4-methyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]benzamide?
2-chloro-4-fluoro-N-[4-methyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]benzamide has a molecular weight of 459.93 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[4-methyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]benzamide is sourced from PubChem (CID 46480136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).