N-(3-bromophenyl)-N'-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]ethane-1,2-diamine

C16H20BrN3S — CID 86814853

IUPACN-(3-bromophenyl)-N'-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]ethane-1,2-diamine
SMILESCC(NCCNc1cccc(Br)c1)c1nc2c(s1)CCC2
InChIInChI=1S/C16H20BrN3S/c1-11(16-20-14-6-3-7-15(14)21-16)18-8-9-19-13-5-2-4-12(17)10-13/h2,4-5,10-11,18-19H,3,6-9H2,1H3
InChIKeyXCJGTNIDYDSAEX-UHFFFAOYSA-N
MW366.33 g/mol
LogP4.16
Rot. Bonds6

About N-(3-bromophenyl)-N'-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]ethane-1,2-diamine

N-(3-bromophenyl)-N'-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]ethane-1,2-diamine (PubChem CID 86814853) has the molecular formula C16H20BrN3S and a molecular weight of 366.33 g/mol. Its IUPAC name is N-(3-bromophenyl)-N'-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-bromophenyl)-N'-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]ethane-1,2-diamine
PubChem CID86814853
Molecular FormulaC16H20BrN3S
Molecular Weight366.33 g/mol
Exact Mass365.06
IUPAC NameN-(3-bromophenyl)-N'-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]ethane-1,2-diamine
SMILESCC(NCCNc1cccc(Br)c1)c1nc2c(s1)CCC2
InChIInChI=1S/C16H20BrN3S/c1-11(16-20-14-6-3-7-15(14)21-16)18-8-9-19-13-5-2-4-12(17)10-13/h2,4-5,10-11,18-19H,3,6-9H2,1H3
InChIKeyXCJGTNIDYDSAEX-UHFFFAOYSA-N
XLogP4.16
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromophenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]propan-2-amine
CID 61335434
3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline
CID 94282036
(1R)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]ethanamine
CID 97251215
2-[2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethylamino]methyl]phenoxy]ethanol
CID 110017286
(1R)-N-[2-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethanamine
CID 97251259
3-bromo-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]aniline
CID 62561539
1-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)-N-methylethanamine
CID 5152860
N-[5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl-(3,4-dimethylphenyl)methyl]propan-2-amine
CID 61333469
N-[(4-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 61331218
N-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine
CID 115869707
N-[(3-bromothiophen-2-yl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]propan-1-amine
CID 115380875
1-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 110017270

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N'-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]ethane-1,2-diamine?
The IUPAC name of N-(3-bromophenyl)-N'-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]ethane-1,2-diamine (CID 86814853) is N-(3-bromophenyl)-N'-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N-(3-bromophenyl)-N'-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]ethane-1,2-diamine?
The canonical SMILES for N-(3-bromophenyl)-N'-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]ethane-1,2-diamine is CC(NCCNc1cccc(Br)c1)c1nc2c(s1)CCC2.
What is the InChIKey of N-(3-bromophenyl)-N'-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]ethane-1,2-diamine?
The InChIKey is XCJGTNIDYDSAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3S/c1-11(16-20-14-6-3-7-15(14)21-16)18-8-9-19-13-5-2-4-12(17)10-13/h2,4-5,10-11,18-19H,3,6-9H2,1H3.
What are the key properties of N-(3-bromophenyl)-N'-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]ethane-1,2-diamine?
N-(3-bromophenyl)-N'-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]ethane-1,2-diamine has a molecular weight of 366.33 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N'-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 86814853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).