N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide

C19H19BrFN5O3S — CID 73329636

IUPACN-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide
SMILESNC1NC(SCC(=O)Nc2ccc(Br)cc2)NC(=O)C1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H19BrFN5O3S/c20-11-3-7-13(8-4-11)23-14(27)9-30-19-25-16(22)15(18(29)26-19)24-17(28)10-1-5-12(21)6-2-10/h1-8,15-16,19,25H,9,22H2,(H,23,27)(H,24,28)(H,26,29)
InChIKeyGEBIDQRDZXIZMN-UHFFFAOYSA-N
MW496.36 g/mol
LogP1.35
Rot. Bonds6

About N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide

N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide (PubChem CID 73329636) has the molecular formula C19H19BrFN5O3S and a molecular weight of 496.36 g/mol. Its IUPAC name is N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide
PubChem CID73329636
Molecular FormulaC19H19BrFN5O3S
Molecular Weight496.36 g/mol
Exact Mass495.04
IUPAC NameN-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide
SMILESNC1NC(SCC(=O)Nc2ccc(Br)cc2)NC(=O)C1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H19BrFN5O3S/c20-11-3-7-13(8-4-11)23-14(27)9-30-19-25-16(22)15(18(29)26-19)24-17(28)10-1-5-12(21)6-2-10/h1-8,15-16,19,25H,9,22H2,(H,23,27)(H,24,28)(H,26,29)
InChIKeyGEBIDQRDZXIZMN-UHFFFAOYSA-N
XLogP1.35
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide
CID 73329635
N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-(trifluoromethyl)benzamide
CID 73329826
N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-ethoxybenzamide
CID 73329740
N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide
CID 78453327
N-(4-bromophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703549
2-(2-amino-5-bromophenyl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 79533282
ethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate
CID 78207869
N-cyclopentyl-4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzamide
CID 39083981
2-cyclohexylsulfanyl-N-(4-fluorophenyl)acetamide
CID 734043
2-[(4-bromophenyl)carbamoylamino]-N-(4-fluorophenyl)acetamide
CID 60605382
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
N-(4-bromophenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546484

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide (CID 73329636) is N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide is NC1NC(SCC(=O)Nc2ccc(Br)cc2)NC(=O)C1NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide?
The InChIKey is GEBIDQRDZXIZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN5O3S/c20-11-3-7-13(8-4-11)23-14(27)9-30-19-25-16(22)15(18(29)26-19)24-17(28)10-1-5-12(21)6-2-10/h1-8,15-16,19,25H,9,22H2,(H,23,27)(H,24,28)(H,26,29).
What are the key properties of N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide?
N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide has a molecular weight of 496.36 g/mol, XLogP of 1.35, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 73329636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).