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

C21H29BrN4O3S — CID 10435965

IUPAC2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-hydroxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide
SMILESCC(NC(=O)Cc1cncc(Br)c1)C(=O)Nc1ncc(C(C)CCCC(C)(C)O)s1
InChIInChI=1S/C21H29BrN4O3S/c1-13(6-5-7-21(3,4)29)17-12-24-20(30-17)26-19(28)14(2)25-18(27)9-15-8-16(22)11-23-10-15/h8,10-14,29H,5-7,9H2,1-4H3,(H,25,27)(H,24,26,28)
InChIKeyDJNXOVZPBNUDAY-UHFFFAOYSA-N
MW497.46 g/mol
LogP4.03
Rot. Bonds10

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

2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-hydroxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide (PubChem CID 10435965) has the molecular formula C21H29BrN4O3S and a molecular weight of 497.46 g/mol. Its IUPAC name is 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-hydroxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-hydroxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide
PubChem CID10435965
Molecular FormulaC21H29BrN4O3S
Molecular Weight497.46 g/mol
Exact Mass496.11
IUPAC Name2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-hydroxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide
SMILESCC(NC(=O)Cc1cncc(Br)c1)C(=O)Nc1ncc(C(C)CCCC(C)(C)O)s1
InChIInChI=1S/C21H29BrN4O3S/c1-13(6-5-7-21(3,4)29)17-12-24-20(30-17)26-19(28)14(2)25-18(27)9-15-8-16(22)11-23-10-15/h8,10-14,29H,5-7,9H2,1-4H3,(H,25,27)(H,24,26,28)
InChIKeyDJNXOVZPBNUDAY-UHFFFAOYSA-N
XLogP4.03
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-hydroxy-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-hydroxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide (CID 10435965) is 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-hydroxy-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-hydroxy-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-hydroxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide is CC(NC(=O)Cc1cncc(Br)c1)C(=O)Nc1ncc(C(C)CCCC(C)(C)O)s1.
What is the InChIKey of 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-hydroxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is DJNXOVZPBNUDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4O3S/c1-13(6-5-7-21(3,4)29)17-12-24-20(30-17)26-19(28)14(2)25-18(27)9-15-8-16(22)11-23-10-15/h8,10-14,29H,5-7,9H2,1-4H3,(H,25,27)(H,24,26,28).
What are the key properties of 2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-hydroxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide?
2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-hydroxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 497.46 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 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-hydroxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 10435965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).