3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide

C19H22BrN3O3S — CID 4008748

IUPAC3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1nc(NC(=O)CN(CC2CCCO2)C(=O)c2cccc(Br)c2)sc1C
InChIInChI=1S/C19H22BrN3O3S/c1-12-13(2)27-19(21-12)22-17(24)11-23(10-16-7-4-8-26-16)18(25)14-5-3-6-15(20)9-14/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3,(H,21,22,24)
InChIKeyFCLVDKCKLVLXPT-UHFFFAOYSA-N
MW452.37 g/mol
LogP3.78
Rot. Bonds6

About 3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide

3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 4008748) has the molecular formula C19H22BrN3O3S and a molecular weight of 452.37 g/mol. Its IUPAC name is 3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID4008748
Molecular FormulaC19H22BrN3O3S
Molecular Weight452.37 g/mol
Exact Mass451.06
IUPAC Name3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1nc(NC(=O)CN(CC2CCCO2)C(=O)c2cccc(Br)c2)sc1C
InChIInChI=1S/C19H22BrN3O3S/c1-12-13(2)27-19(21-12)22-17(24)11-23(10-16-7-4-8-26-16)18(25)14-5-3-6-15(20)9-14/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3,(H,21,22,24)
InChIKeyFCLVDKCKLVLXPT-UHFFFAOYSA-N
XLogP3.78
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1059457
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3,5-difluoro-N-(oxolan-2-ylmethyl)benzamide
CID 3278116
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 3911583
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide
CID 3383835
4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 5145350
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 4258258
3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 3495587
3-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 4554297
N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 5226570
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(oxolan-2-yl)propanamide
CID 51077970
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8504343
ethyl N-[3-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]carbamate
CID 94489762

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (CID 4008748) is 3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is Cc1nc(NC(=O)CN(CC2CCCO2)C(=O)c2cccc(Br)c2)sc1C.
What is the InChIKey of 3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is FCLVDKCKLVLXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O3S/c1-12-13(2)27-19(21-12)22-17(24)11-23(10-16-7-4-8-26-16)18(25)14-5-3-6-15(20)9-14/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3,(H,21,22,24).
What are the key properties of 3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?
3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 452.37 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 4008748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).