2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide

C17H21BrN4O2S — CID 72649577

IUPAC2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide
SMILESCCC(NC(=O)Cc1cncc(Br)c1)C(=O)Nc1ncc(C(C)C)s1
InChIInChI=1S/C17H21BrN4O2S/c1-4-13(16(24)22-17-20-9-14(25-17)10(2)3)21-15(23)6-11-5-12(18)8-19-7-11/h5,7-10,13H,4,6H2,1-3H3,(H,21,23)(H,20,22,24)
InChIKeyBLQJUNQKAQFYTK-UHFFFAOYSA-N
MW425.35 g/mol
LogP3.50
Rot. Bonds7

About 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide

2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide (PubChem CID 72649577) has the molecular formula C17H21BrN4O2S and a molecular weight of 425.35 g/mol. Its IUPAC name is 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide
PubChem CID72649577
Molecular FormulaC17H21BrN4O2S
Molecular Weight425.35 g/mol
Exact Mass424.06
IUPAC Name2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide
SMILESCCC(NC(=O)Cc1cncc(Br)c1)C(=O)Nc1ncc(C(C)C)s1
InChIInChI=1S/C17H21BrN4O2S/c1-4-13(16(24)22-17-20-9-14(25-17)10(2)3)21-15(23)6-11-5-12(18)8-19-7-11/h5,7-10,13H,4,6H2,1-3H3,(H,21,23)(H,20,22,24)
InChIKeyBLQJUNQKAQFYTK-UHFFFAOYSA-N
XLogP3.50
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide
CID 72649575
2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-hydroxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide
CID 10435965
2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide
CID 10097879
N-[5-[1-(butylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 91275313
2-[(2-hydroxy-2-phenylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide
CID 72649631
3-amino-2-methyl-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide;hydrochloride
CID 120501562
N-(5-propan-2-yl-1,3-thiazol-2-yl)-2-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]acetamide
CID 11383851
(2S)-2-(4,4-dimethoxybutan-2-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide
CID 11566615
2-acetamido-2-phenyl-N-(5-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 22170708
5-oxo-5-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pentanoic acid
CID 87954674
N-[5-[1-(benzylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 91176467
N-(5-propan-2-yl-1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 22170729

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide (CID 72649577) is 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide is CCC(NC(=O)Cc1cncc(Br)c1)C(=O)Nc1ncc(C(C)C)s1.
What is the InChIKey of 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide?
The InChIKey is BLQJUNQKAQFYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2S/c1-4-13(16(24)22-17-20-9-14(25-17)10(2)3)21-15(23)6-11-5-12(18)8-19-7-11/h5,7-10,13H,4,6H2,1-3H3,(H,21,23)(H,20,22,24).
What are the key properties of 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide?
2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide has a molecular weight of 425.35 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 72649577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).