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

C20H21Cl2N5O3S — CID 73329711

IUPACN-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2C(=O)NC(SCC(=O)Nc3ccc(Cl)c(Cl)c3)NC2N)cc1
InChIInChI=1S/C20H21Cl2N5O3S/c1-10-2-4-11(5-3-10)18(29)25-16-17(23)26-20(27-19(16)30)31-9-15(28)24-12-6-7-13(21)14(22)8-12/h2-8,16-17,20,26H,9,23H2,1H3,(H,24,28)(H,25,29)(H,27,30)
InChIKeyAMCOATFWVBENOW-UHFFFAOYSA-N
MW482.39 g/mol
LogP2.06
Rot. Bonds6

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

N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-methylbenzamide (PubChem CID 73329711) has the molecular formula C20H21Cl2N5O3S and a molecular weight of 482.39 g/mol. Its IUPAC name is N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-methylbenzamide
PubChem CID73329711
Molecular FormulaC20H21Cl2N5O3S
Molecular Weight482.39 g/mol
Exact Mass481.07
IUPAC NameN-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2C(=O)NC(SCC(=O)Nc3ccc(Cl)c(Cl)c3)NC2N)cc1
InChIInChI=1S/C20H21Cl2N5O3S/c1-10-2-4-11(5-3-10)18(29)25-16-17(23)26-20(27-19(16)30)31-9-15(28)24-12-6-7-13(21)14(22)8-12/h2-8,16-17,20,26H,9,23H2,1H3,(H,24,28)(H,25,29)(H,27,30)
InChIKeyAMCOATFWVBENOW-UHFFFAOYSA-N
XLogP2.06
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 52.06
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-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide
CID 73329636
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-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide
CID 78453327
2-[(6-benzyl-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 78262195
N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833307
N-(3,4-dichlorophenyl)-2-[(2S)-1-(4-methylbenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 34115383
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
N-(3,4-dichlorophenyl)-2-[(6R)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135902881
N-(3,4-dichlorophenyl)-2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135902882
2-(2-amino-5-methylphenyl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 79126902
N-cyclopropyl-4-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]benzamide
CID 55489180

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-methylbenzamide?
The IUPAC name of N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-methylbenzamide (CID 73329711) is N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-methylbenzamide.
What is the SMILES notation for N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-methylbenzamide?
The canonical SMILES for N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2C(=O)NC(SCC(=O)Nc3ccc(Cl)c(Cl)c3)NC2N)cc1.
What is the InChIKey of N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-methylbenzamide?
The InChIKey is AMCOATFWVBENOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O3S/c1-10-2-4-11(5-3-10)18(29)25-16-17(23)26-20(27-19(16)30)31-9-15(28)24-12-6-7-13(21)14(22)8-12/h2-8,16-17,20,26H,9,23H2,1H3,(H,24,28)(H,25,29)(H,27,30).
What are the key properties of N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-methylbenzamide?
N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-methylbenzamide has a molecular weight of 482.39 g/mol, XLogP of 2.06, 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-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-methylbenzamide is sourced from PubChem (CID 73329711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).