N-(4-bromophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide

C14H13BrN4O2S2 — CID 5109487

IUPACN-(4-bromophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
SMILESO=C1CCCN2N=C(SCC(=O)Nc3ccc(Br)cc3)SC2=N1
InChIInChI=1S/C14H13BrN4O2S2/c15-9-3-5-10(6-4-9)16-12(21)8-22-14-18-19-7-1-2-11(20)17-13(19)23-14/h3-6H,1-2,7-8H2,(H,16,21)
InChIKeyCSQHGOGLOXFPGS-UHFFFAOYSA-N
MW413.32 g/mol
LogP3.12
Rot. Bonds3

About N-(4-bromophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide

N-(4-bromophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (PubChem CID 5109487) has the molecular formula C14H13BrN4O2S2 and a molecular weight of 413.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
PubChem CID5109487
Molecular FormulaC14H13BrN4O2S2
Molecular Weight413.32 g/mol
Exact Mass411.97
IUPAC NameN-(4-bromophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
SMILESO=C1CCCN2N=C(SCC(=O)Nc3ccc(Br)cc3)SC2=N1
InChIInChI=1S/C14H13BrN4O2S2/c15-9-3-5-10(6-4-9)16-12(21)8-22-14-18-19-7-1-2-11(20)17-13(19)23-14/h3-6H,1-2,7-8H2,(H,16,21)
InChIKeyCSQHGOGLOXFPGS-UHFFFAOYSA-N
XLogP3.12
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-Difluorophenyl)-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-2-YL}sulfanyl)acetamide
CID 2054026
N-(3-Fluorophenyl)-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-2-YL}sulfanyl)acetamide
CID 2054028
N-(4-bromophenyl)-2-((3-methyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)thio)acetamide
CID 16187108
2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N-(4-bromophenyl)acetamide
CID 135415544
N-(4-bromophenyl)-2-{[4-hydroxy-6-oxo-1-(prop-2-en-1-yl)-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide
CID 135539276
N-(4-bromophenyl)-2-(3-oxo-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-2-yl)acetamide
CID 2939488
N-(4-fluorophenyl)-2-((8-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)thio)acetamide
CID 4523651
1-(4-bromophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17524070
2-(2-amino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)-N-(4-bromophenyl)acetamide
CID 3482862
N-(4-bromophenyl)-2-(5-oxo(4H-1,2,4-triazin-3-ylthio))acetamide
CID 135445454
2-amino-N-(4-bromophenyl)-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide
CID 2886733
(2Z)-N-(4-bromophenyl)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139556

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (CID 5109487) is N-(4-bromophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide is O=C1CCCN2N=C(SCC(=O)Nc3ccc(Br)cc3)SC2=N1.
What is the InChIKey of N-(4-bromophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
The InChIKey is CSQHGOGLOXFPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2S2/c15-9-3-5-10(6-4-9)16-12(21)8-22-14-18-19-7-1-2-11(20)17-13(19)23-14/h3-6H,1-2,7-8H2,(H,16,21).
What are the key properties of N-(4-bromophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
N-(4-bromophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide has a molecular weight of 413.32 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 5109487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).