2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide

C12H14BrN3OS2 — CID 66389291

IUPAC2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCN(Cc1cc(Br)cs1)C(=O)c1csc(CCN)n1
InChIInChI=1S/C12H14BrN3OS2/c1-16(5-9-4-8(13)6-18-9)12(17)10-7-19-11(15-10)2-3-14/h4,6-7H,2-3,5,14H2,1H3
InChIKeyPSMSHBCSXAWISW-UHFFFAOYSA-N
MW360.30 g/mol
LogP2.74
Rot. Bonds5

About 2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide

2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 66389291) has the molecular formula C12H14BrN3OS2 and a molecular weight of 360.30 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID66389291
Molecular FormulaC12H14BrN3OS2
Molecular Weight360.30 g/mol
Exact Mass358.98
IUPAC Name2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCN(Cc1cc(Br)cs1)C(=O)c1csc(CCN)n1
InChIInChI=1S/C12H14BrN3OS2/c1-16(5-9-4-8(13)6-18-9)12(17)10-7-19-11(15-10)2-3-14/h4,6-7H,2-3,5,14H2,1H3
InChIKeyPSMSHBCSXAWISW-UHFFFAOYSA-N
XLogP2.74
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminoethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 120618133
2-(2-aminoethyl)-N-methyl-N-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66374204
2-(2-aminoethyl)-N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 120637590
2-(2-aminoethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 66388082
ethyl 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697872
2-(2-aminoethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120646179
2-(2-aminoethyl)-N-[2-(diethylamino)-2-oxoethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 66389490
2-(2-aminoethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 66390430
2-(2-aminoethyl)-N-(cyclopropylmethyl)-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 120624157
2-(2-aminoethyl)-N-(1-benzothiophen-3-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 120620568
2-(2-aminoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 120617472
2-(2-aminoethyl)-N-(2-ethoxyethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 81059550

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 66389291) is 2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide is CN(Cc1cc(Br)cs1)C(=O)c1csc(CCN)n1.
What is the InChIKey of 2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is PSMSHBCSXAWISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS2/c1-16(5-9-4-8(13)6-18-9)12(17)10-7-19-11(15-10)2-3-14/h4,6-7H,2-3,5,14H2,1H3.
What are the key properties of 2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide?
2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 360.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 66389291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).