N-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide

C18H16BrN3O3S — CID 53029296

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)c1cnc2sc3c(n2c1=O)CCC3
InChIInChI=1S/C18H16BrN3O3S/c1-25-14-6-5-11(19)7-10(14)8-20-16(23)12-9-21-18-22(17(12)24)13-3-2-4-15(13)26-18/h5-7,9H,2-4,8H2,1H3,(H,20,23)
InChIKeyVTUCXJHFIXMKCI-UHFFFAOYSA-N
MW434.32 g/mol
LogP2.95
Rot. Bonds4

About N-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide

N-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide (PubChem CID 53029296) has the molecular formula C18H16BrN3O3S and a molecular weight of 434.32 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
PubChem CID53029296
Molecular FormulaC18H16BrN3O3S
Molecular Weight434.32 g/mol
Exact Mass433.01
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)c1cnc2sc3c(n2c1=O)CCC3
InChIInChI=1S/C18H16BrN3O3S/c1-25-14-6-5-11(19)7-10(14)8-20-16(23)12-9-21-18-22(17(12)24)13-3-2-4-15(13)26-18/h5-7,9H,2-4,8H2,1H3,(H,20,23)
InChIKeyVTUCXJHFIXMKCI-UHFFFAOYSA-N
XLogP2.95
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575235
N-[(2,4-dimethoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029294
4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575211
N-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
CID 53029354
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 92650508
N-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
CID 53008103
N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029271
N-[(5-bromo-2-methoxyphenyl)methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 20888209
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide
CID 53029332
N-[(5-bromo-2-methoxyphenyl)methyl]benzamide
CID 49172987
5-bromo-N-[(2,5-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 62954388

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide (CID 53029296) is N-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide is COc1ccc(Br)cc1CNC(=O)c1cnc2sc3c(n2c1=O)CCC3.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?
The InChIKey is VTUCXJHFIXMKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3S/c1-25-14-6-5-11(19)7-10(14)8-20-16(23)12-9-21-18-22(17(12)24)13-3-2-4-15(13)26-18/h5-7,9H,2-4,8H2,1H3,(H,20,23).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide has a molecular weight of 434.32 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide is sourced from PubChem (CID 53029296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).