2-bromo-N-[1-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C21H30BrN5O2S — CID 55836296

IUPAC2-bromo-N-[1-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCN(CC)CCn1cc(NC(=O)C(CCSC)NC(=O)c2ccccc2Br)cn1
InChIInChI=1S/C21H30BrN5O2S/c1-4-26(5-2)11-12-27-15-16(14-23-27)24-21(29)19(10-13-30-3)25-20(28)17-8-6-7-9-18(17)22/h6-9,14-15,19H,4-5,10-13H2,1-3H3,(H,24,29)(H,25,28)
InChIKeyXFYVKVYARLWETA-UHFFFAOYSA-N
MW496.48 g/mol
LogP3.48
Rot. Bonds12

About 2-bromo-N-[1-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[1-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55836296) has the molecular formula C21H30BrN5O2S and a molecular weight of 496.48 g/mol. Its IUPAC name is 2-bromo-N-[1-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55836296
Molecular FormulaC21H30BrN5O2S
Molecular Weight496.48 g/mol
Exact Mass495.13
IUPAC Name2-bromo-N-[1-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCN(CC)CCn1cc(NC(=O)C(CCSC)NC(=O)c2ccccc2Br)cn1
InChIInChI=1S/C21H30BrN5O2S/c1-4-26(5-2)11-12-27-15-16(14-23-27)24-21(29)19(10-13-30-3)25-20(28)17-8-6-7-9-18(17)22/h6-9,14-15,19H,4-5,10-13H2,1-3H3,(H,24,29)(H,25,28)
InChIKeyXFYVKVYARLWETA-UHFFFAOYSA-N
XLogP3.48
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55836296) is 2-bromo-N-[1-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CCN(CC)CCn1cc(NC(=O)C(CCSC)NC(=O)c2ccccc2Br)cn1.
What is the InChIKey of 2-bromo-N-[1-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is XFYVKVYARLWETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN5O2S/c1-4-26(5-2)11-12-27-15-16(14-23-27)24-21(29)19(10-13-30-3)25-20(28)17-8-6-7-9-18(17)22/h6-9,14-15,19H,4-5,10-13H2,1-3H3,(H,24,29)(H,25,28).
What are the key properties of 2-bromo-N-[1-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[1-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 496.48 g/mol, XLogP of 3.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55836296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).