2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide

C19H21BrN4O3S2 — CID 85465503

IUPAC2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CC1CC(=O)NC(SCC(=O)Nc2ccc(Br)cc2)N1)NCc1cccs1
InChIInChI=1S/C19H21BrN4O3S2/c20-12-3-5-13(6-4-12)22-18(27)11-29-19-23-14(9-17(26)24-19)8-16(25)21-10-15-2-1-7-28-15/h1-7,14,19,23H,8-11H2,(H,21,25)(H,22,27)(H,24,26)
InChIKeyAHNIUINXXMMANA-UHFFFAOYSA-N
MW497.44 g/mol
LogP2.65
Rot. Bonds8

About 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 85465503) has the molecular formula C19H21BrN4O3S2 and a molecular weight of 497.44 g/mol. Its IUPAC name is 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID85465503
Molecular FormulaC19H21BrN4O3S2
Molecular Weight497.44 g/mol
Exact Mass496.02
IUPAC Name2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CC1CC(=O)NC(SCC(=O)Nc2ccc(Br)cc2)N1)NCc1cccs1
InChIInChI=1S/C19H21BrN4O3S2/c20-12-3-5-13(6-4-12)22-18(27)11-29-19-23-14(9-17(26)24-19)8-16(25)21-10-15-2-1-7-28-15/h1-7,14,19,23H,8-11H2,(H,21,25)(H,22,27)(H,24,26)
InChIKeyAHNIUINXXMMANA-UHFFFAOYSA-N
XLogP2.65
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 85465528
2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 85465531
2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 85465519
ethyl 2-[[2-[[4-oxo-6-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate
CID 85465513
N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide
CID 74611364
N-[(3-methoxyphenyl)methyl]-2-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide
CID 85465566
N-[(3-methoxyphenyl)methyl]-2-[6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3-diazinan-4-yl]acetamide
CID 74912583
2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 85465577
2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-prop-2-enylacetamide
CID 85465370
2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 136617204
3-(5-bromo-2-oxo-1-pyridinyl)-N-(thiophen-2-ylmethyl)propanamide
CID 86822713
2-[(4-ethyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 78497102

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 85465503) is 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide is O=C(CC1CC(=O)NC(SCC(=O)Nc2ccc(Br)cc2)N1)NCc1cccs1.
What is the InChIKey of 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is AHNIUINXXMMANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O3S2/c20-12-3-5-13(6-4-12)22-18(27)11-29-19-23-14(9-17(26)24-19)8-16(25)21-10-15-2-1-7-28-15/h1-7,14,19,23H,8-11H2,(H,21,25)(H,22,27)(H,24,26).
What are the key properties of 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 497.44 g/mol, XLogP of 2.65, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 85465503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).