4-[(4-propylazepan-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole

C17H24N4S — CID 48941159

IUPAC4-[(4-propylazepan-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole
SMILESCCCC1CCCN(Cc2csc(-c3ncccn3)n2)CC1
InChIInChI=1S/C17H24N4S/c1-2-5-14-6-3-10-21(11-7-14)12-15-13-22-17(20-15)16-18-8-4-9-19-16/h4,8-9,13-14H,2-3,5-7,10-12H2,1H3
InChIKeyINDJMRALPVKJHV-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.00
Rot. Bonds5

About 4-[(4-propylazepan-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole

4-[(4-propylazepan-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole (PubChem CID 48941159) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 4-[(4-propylazepan-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[(4-propylazepan-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole
PubChem CID48941159
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name4-[(4-propylazepan-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole
SMILESCCCC1CCCN(Cc2csc(-c3ncccn3)n2)CC1
InChIInChI=1S/C17H24N4S/c1-2-5-14-6-3-10-21(11-7-14)12-15-13-22-17(20-15)16-18-8-4-9-19-16/h4,8-9,13-14H,2-3,5-7,10-12H2,1H3
InChIKeyINDJMRALPVKJHV-UHFFFAOYSA-N
XLogP4.00
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-propylazepan-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole?
The IUPAC name of 4-[(4-propylazepan-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole (CID 48941159) is 4-[(4-propylazepan-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[(4-propylazepan-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole?
The canonical SMILES for 4-[(4-propylazepan-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole is CCCC1CCCN(Cc2csc(-c3ncccn3)n2)CC1.
What is the InChIKey of 4-[(4-propylazepan-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole?
The InChIKey is INDJMRALPVKJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-2-5-14-6-3-10-21(11-7-14)12-15-13-22-17(20-15)16-18-8-4-9-19-16/h4,8-9,13-14H,2-3,5-7,10-12H2,1H3.
What are the key properties of 4-[(4-propylazepan-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole?
4-[(4-propylazepan-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole has a molecular weight of 316.47 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propylazepan-1-yl)methyl]-2-pyrimidin-2-yl-1,3-thiazole is sourced from PubChem (CID 48941159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).