N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

C20H19BrN4O3S — CID 16572670

IUPACN-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)Nc2ccnn2Cc2cc(Br)cs2)C1=O
InChIInChI=1S/C20H19BrN4O3S/c1-13-20(27)24(16-4-2-3-5-17(16)28-13)9-7-19(26)23-18-6-8-22-25(18)11-15-10-14(21)12-29-15/h2-6,8,10,12-13H,7,9,11H2,1H3,(H,23,26)
InChIKeyFEGPRKJGACADDE-UHFFFAOYSA-N
MW475.37 g/mol
LogP3.90
Rot. Bonds6

About N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 16572670) has the molecular formula C20H19BrN4O3S and a molecular weight of 475.37 g/mol. Its IUPAC name is N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID16572670
Molecular FormulaC20H19BrN4O3S
Molecular Weight475.37 g/mol
Exact Mass474.04
IUPAC NameN-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)Nc2ccnn2Cc2cc(Br)cs2)C1=O
InChIInChI=1S/C20H19BrN4O3S/c1-13-20(27)24(16-4-2-3-5-17(16)28-13)9-7-19(26)23-18-6-8-22-25(18)11-15-10-14(21)12-29-15/h2-6,8,10,12-13H,7,9,11H2,1H3,(H,23,26)
InChIKeyFEGPRKJGACADDE-UHFFFAOYSA-N
XLogP3.90
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 16572670) is N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is CC1Oc2ccccc2N(CCC(=O)Nc2ccnn2Cc2cc(Br)cs2)C1=O.
What is the InChIKey of N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is FEGPRKJGACADDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O3S/c1-13-20(27)24(16-4-2-3-5-17(16)28-13)9-7-19(26)23-18-6-8-22-25(18)11-15-10-14(21)12-29-15/h2-6,8,10,12-13H,7,9,11H2,1H3,(H,23,26).
What are the key properties of N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 475.37 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 16572670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).