2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide

C22H31BrN4O3S — CID 10097879

IUPAC2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide
SMILESCOC(C)(C)CCCC(C)c1cnc(NC(=O)C(C)NC(=O)Cc2cncc(Br)c2)s1
InChIInChI=1S/C22H31BrN4O3S/c1-14(7-6-8-22(3,4)30-5)18-13-25-21(31-18)27-20(29)15(2)26-19(28)10-16-9-17(23)12-24-11-16/h9,11-15H,6-8,10H2,1-5H3,(H,26,28)(H,25,27,29)
InChIKeyZAUNGGDZGFESAW-UHFFFAOYSA-N
MW511.49 g/mol
LogP4.69
Rot. Bonds11

About 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide

2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide (PubChem CID 10097879) has the molecular formula C22H31BrN4O3S and a molecular weight of 511.49 g/mol. Its IUPAC name is 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide
PubChem CID10097879
Molecular FormulaC22H31BrN4O3S
Molecular Weight511.49 g/mol
Exact Mass510.13
IUPAC Name2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide
SMILESCOC(C)(C)CCCC(C)c1cnc(NC(=O)C(C)NC(=O)Cc2cncc(Br)c2)s1
InChIInChI=1S/C22H31BrN4O3S/c1-14(7-6-8-22(3,4)30-5)18-13-25-21(31-18)27-20(29)15(2)26-19(28)10-16-9-17(23)12-24-11-16/h9,11-15H,6-8,10H2,1-5H3,(H,26,28)(H,25,27,29)
InChIKeyZAUNGGDZGFESAW-UHFFFAOYSA-N
XLogP4.69
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-propan-2-yl-1,3-thiazol-2-yl)butanamide
CID 72649577
2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide
CID 91171534
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]propanamide
CID 87748843
tert-butyl N-[3-(2-acetamido-1,3-thiazol-5-yl)butyl]-N-methylcarbamate
CID 142440517
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide
CID 72649575
1-(5-bromo-3-pyridinyl)-4-methoxy-4-methylpentan-1-ol
CID 103028415
1-(5-bromo-3-pyridinyl)-3-methoxypentan-2-one
CID 116707295
(2R)-N-(5-methyl-1,3-thiazol-2-yl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 94801580
6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 10173366
N-[(5-bromo-3-pyridinyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 104857055
2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid
CID 104800669

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide (CID 10097879) is 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide is COC(C)(C)CCCC(C)c1cnc(NC(=O)C(C)NC(=O)Cc2cncc(Br)c2)s1.
What is the InChIKey of 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is ZAUNGGDZGFESAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrN4O3S/c1-14(7-6-8-22(3,4)30-5)18-13-25-21(31-18)27-20(29)15(2)26-19(28)10-16-9-17(23)12-24-11-16/h9,11-15H,6-8,10H2,1-5H3,(H,26,28)(H,25,27,29).
What are the key properties of 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide?
2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 511.49 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 10097879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).