N-(2-amino-3-methyl-2-bicyclo[2.2.1]heptanyl)formamide;1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone;ethane

C26H45BrN4O2S — CID 143218547

IUPACN-(2-amino-3-methyl-2-bicyclo[2.2.1]heptanyl)formamide;1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone;ethane
SMILESCC.CC.CC(=O)N1CCN(Sc2cc(C)ccc2Br)CC1.CC1C2CCC(C2)C1(N)NC=O
InChIInChI=1S/C13H17BrN2OS.C9H16N2O.2C2H6/c1-10-3-4-12(14)13(9-10)18-16-7-5-15(6-8-16)11(2)17;1-6-7-2-3-8(4-7)9(6,10)11-5-12;2*1-2/h3-4,9H,5-8H2,1-2H3;5-8H,2-4,10H2,1H3,(H,11,12);2*1-2H3
InChIKeyNMQTUYVMYCMRPO-UHFFFAOYSA-N
MW557.64 g/mol
LogP5.43
Rot. Bonds4

About N-(2-amino-3-methyl-2-bicyclo[2.2.1]heptanyl)formamide;1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone;ethane

N-(2-amino-3-methyl-2-bicyclo[2.2.1]heptanyl)formamide;1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone;ethane (PubChem CID 143218547) has the molecular formula C26H45BrN4O2S and a molecular weight of 557.64 g/mol. Its IUPAC name is N-(2-amino-3-methyl-2-bicyclo[2.2.1]heptanyl)formamide;1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone;ethane.

Molecular Properties

Compound NameN-(2-amino-3-methyl-2-bicyclo[2.2.1]heptanyl)formamide;1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone;ethane
PubChem CID143218547
Molecular FormulaC26H45BrN4O2S
Molecular Weight557.64 g/mol
Exact Mass556.24
IUPAC NameN-(2-amino-3-methyl-2-bicyclo[2.2.1]heptanyl)formamide;1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone;ethane
SMILESCC.CC.CC(=O)N1CCN(Sc2cc(C)ccc2Br)CC1.CC1C2CCC(C2)C1(N)NC=O
InChIInChI=1S/C13H17BrN2OS.C9H16N2O.2C2H6/c1-10-3-4-12(14)13(9-10)18-16-7-5-15(6-8-16)11(2)17;1-6-7-2-3-8(4-7)9(6,10)11-5-12;2*1-2/h3-4,9H,5-8H2,1-2H3;5-8H,2-4,10H2,1H3,(H,11,12);2*1-2H3
InChIKeyNMQTUYVMYCMRPO-UHFFFAOYSA-N
XLogP5.43
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone
CID 143218548
1-(4-acetylpiperazin-1-yl)-2-(2-bromo-4-methylanilino)ethanone
CID 33163268
ethane;1-[4-(3-methylanilino)piperidin-1-yl]ethanone
CID 144655325
4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde
CID 108995956
2-(2-bromo-5-methylanilino)-1-pyrrolidin-1-ylethanone
CID 82713605
1-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylanilino)ethanone
CID 108996155
(2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427506
(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 81005616
4-[2-(4-methylanilino)acetyl]piperazine-1-carbaldehyde
CID 108995952
2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid
CID 62515359
1-[2-(2-bromo-4-methylanilino)acetyl]piperidine-4-carboxylic acid
CID 103231678
1-[4-(4-methylanilino)piperidin-1-yl]ethanone
CID 5307205

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-methyl-2-bicyclo[2.2.1]heptanyl)formamide;1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone;ethane?
The IUPAC name of N-(2-amino-3-methyl-2-bicyclo[2.2.1]heptanyl)formamide;1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone;ethane (CID 143218547) is N-(2-amino-3-methyl-2-bicyclo[2.2.1]heptanyl)formamide;1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone;ethane.
What is the SMILES notation for N-(2-amino-3-methyl-2-bicyclo[2.2.1]heptanyl)formamide;1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone;ethane?
The canonical SMILES for N-(2-amino-3-methyl-2-bicyclo[2.2.1]heptanyl)formamide;1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone;ethane is CC.CC.CC(=O)N1CCN(Sc2cc(C)ccc2Br)CC1.CC1C2CCC(C2)C1(N)NC=O.
What is the InChIKey of N-(2-amino-3-methyl-2-bicyclo[2.2.1]heptanyl)formamide;1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone;ethane?
The InChIKey is NMQTUYVMYCMRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS.C9H16N2O.2C2H6/c1-10-3-4-12(14)13(9-10)18-16-7-5-15(6-8-16)11(2)17;1-6-7-2-3-8(4-7)9(6,10)11-5-12;2*1-2/h3-4,9H,5-8H2,1-2H3;5-8H,2-4,10H2,1H3,(H,11,12);2*1-2H3.
What are the key properties of N-(2-amino-3-methyl-2-bicyclo[2.2.1]heptanyl)formamide;1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone;ethane?
N-(2-amino-3-methyl-2-bicyclo[2.2.1]heptanyl)formamide;1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone;ethane has a molecular weight of 557.64 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-methyl-2-bicyclo[2.2.1]heptanyl)formamide;1-[4-(2-bromo-5-methylphenyl)sulfanylpiperazin-1-yl]ethanone;ethane is sourced from PubChem (CID 143218547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).