N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methylacetamide

C16H18BrN3OS2 — CID 166366100

IUPACN-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methylacetamide
SMILESCN(CC1[C@H]2CNC[C@@H]12)C(=O)Cc1csc(-c2ccc(Br)s2)n1
InChIInChI=1S/C16H18BrN3OS2/c1-20(7-12-10-5-18-6-11(10)12)15(21)4-9-8-22-16(19-9)13-2-3-14(17)23-13/h2-3,8,10-12,18H,4-7H2,1H3/t10-,11+,12?
InChIKeyBHAYYRDRXJTZPD-FOSCPWQOSA-N
MW412.38 g/mol
LogP3.10
Rot. Bonds5

About N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methylacetamide

N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methylacetamide (PubChem CID 166366100) has the molecular formula C16H18BrN3OS2 and a molecular weight of 412.38 g/mol. Its IUPAC name is N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methylacetamide
PubChem CID166366100
Molecular FormulaC16H18BrN3OS2
Molecular Weight412.38 g/mol
Exact Mass411.01
IUPAC NameN-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methylacetamide
SMILESCN(CC1[C@H]2CNC[C@@H]12)C(=O)Cc1csc(-c2ccc(Br)s2)n1
InChIInChI=1S/C16H18BrN3OS2/c1-20(7-12-10-5-18-6-11(10)12)15(21)4-9-8-22-16(19-9)13-2-3-14(17)23-13/h2-3,8,10-12,18H,4-7H2,1H3/t10-,11+,12?
InChIKeyBHAYYRDRXJTZPD-FOSCPWQOSA-N
XLogP3.10
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methylacetamide with MolForge

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Related Compounds

2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid
CID 119137122
3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485307
ethyl 3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoate
CID 103485198
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N,N-dimethylacetamide
CID 47293285
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-propyl-N-pyrrolidin-3-ylacetamide;dihydrochloride
CID 119533102
N-(3-amino-2,2-dimethylpropyl)-2-(5-bromothiophen-2-yl)-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 119655809
N-[(2-hydroxycyclopentyl)methyl]-N-methyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 109400065
N-[[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 61281494
N-[[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 61282037
N-propyl-N-pyrrolidin-3-yl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 119532609
2-(5-bromothiophen-2-yl)-N-pyrrolidin-3-yl-1,3-thiazole-4-carboxamide;hydrochloride
CID 119452998
2-(5-bromothiophen-2-yl)-N-(3-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 120555124

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methylacetamide?
The IUPAC name of N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methylacetamide (CID 166366100) is N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methylacetamide is CN(CC1[C@H]2CNC[C@@H]12)C(=O)Cc1csc(-c2ccc(Br)s2)n1.
What is the InChIKey of N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methylacetamide?
The InChIKey is BHAYYRDRXJTZPD-FOSCPWQOSA-N. The full InChI is InChI=1S/C16H18BrN3OS2/c1-20(7-12-10-5-18-6-11(10)12)15(21)4-9-8-22-16(19-9)13-2-3-14(17)23-13/h2-3,8,10-12,18H,4-7H2,1H3/t10-,11+,12?.
What are the key properties of N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methylacetamide?
N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methylacetamide has a molecular weight of 412.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 166366100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).