3-bromo-N-[3-(dimethylamino)propyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide

C17H21BrN4O2S — CID 42771443

IUPAC3-bromo-N-[3-(dimethylamino)propyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
SMILESCN(C)CCCN(CC(=O)Nc1nccs1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C17H21BrN4O2S/c1-21(2)8-4-9-22(12-15(23)20-17-19-7-10-25-17)16(24)13-5-3-6-14(18)11-13/h3,5-7,10-11H,4,8-9,12H2,1-2H3,(H,19,20,23)
InChIKeyQNBJOLXXHNPNPT-UHFFFAOYSA-N
MW425.35 g/mol
LogP2.94
Rot. Bonds8

About 3-bromo-N-[3-(dimethylamino)propyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide

3-bromo-N-[3-(dimethylamino)propyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide (PubChem CID 42771443) has the molecular formula C17H21BrN4O2S and a molecular weight of 425.35 g/mol. Its IUPAC name is 3-bromo-N-[3-(dimethylamino)propyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(dimethylamino)propyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
PubChem CID42771443
Molecular FormulaC17H21BrN4O2S
Molecular Weight425.35 g/mol
Exact Mass424.06
IUPAC Name3-bromo-N-[3-(dimethylamino)propyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
SMILESCN(C)CCCN(CC(=O)Nc1nccs1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C17H21BrN4O2S/c1-21(2)8-4-9-22(12-15(23)20-17-19-7-10-25-17)16(24)13-5-3-6-14(18)11-13/h3,5-7,10-11H,4,8-9,12H2,1-2H3,(H,19,20,23)
InChIKeyQNBJOLXXHNPNPT-UHFFFAOYSA-N
XLogP2.94
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-(cyclohexylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 42771458
2-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 42771440
N-hexyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]thiophene-2-carboxamide
CID 5046659
N-ethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]thiophene-2-carboxamide
CID 814245
3,5-dimethoxy-N-(3-methoxypropyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 5215660
3-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 4554297
N-[2-(dimethylamino)ethyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]tetradecanamide
CID 3557830
N-(3-methoxypropyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]thiophene-2-carboxamide
CID 4108317
N-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-methoxybenzamide
CID 3287313
2,4-dimethoxy-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-pentylbenzamide
CID 4151032
N-ethyl-2-methoxy-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 814268
3-(3-bromophenoxy)-N-(1,3-thiazol-2-yl)propanamide
CID 47098019

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(dimethylamino)propyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide?
The IUPAC name of 3-bromo-N-[3-(dimethylamino)propyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide (CID 42771443) is 3-bromo-N-[3-(dimethylamino)propyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-(dimethylamino)propyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-(dimethylamino)propyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide is CN(C)CCCN(CC(=O)Nc1nccs1)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[3-(dimethylamino)propyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide?
The InChIKey is QNBJOLXXHNPNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2S/c1-21(2)8-4-9-22(12-15(23)20-17-19-7-10-25-17)16(24)13-5-3-6-14(18)11-13/h3,5-7,10-11H,4,8-9,12H2,1-2H3,(H,19,20,23).
What are the key properties of 3-bromo-N-[3-(dimethylamino)propyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide?
3-bromo-N-[3-(dimethylamino)propyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide has a molecular weight of 425.35 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(dimethylamino)propyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 42771443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).