1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-propylazepan-2-one

C13H21N3OS — CID 79774182

IUPAC1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-propylazepan-2-one
SMILESCCCC1CCC(=O)N(Cc2cnc(N)s2)CC1
InChIInChI=1S/C13H21N3OS/c1-2-3-10-4-5-12(17)16(7-6-10)9-11-8-15-13(14)18-11/h8,10H,2-7,9H2,1H3,(H2,14,15)
InChIKeyUEBQGHYMHAMTOY-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.65
Rot. Bonds4

About 1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-propylazepan-2-one

1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-propylazepan-2-one (PubChem CID 79774182) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-propylazepan-2-one.

Molecular Properties

Compound Name1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-propylazepan-2-one
PubChem CID79774182
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-propylazepan-2-one
SMILESCCCC1CCC(=O)N(Cc2cnc(N)s2)CC1
InChIInChI=1S/C13H21N3OS/c1-2-3-10-4-5-12(17)16(7-6-10)9-11-8-15-13(14)18-11/h8,10H,2-7,9H2,1H3,(H2,14,15)
InChIKeyUEBQGHYMHAMTOY-UHFFFAOYSA-N
XLogP2.65
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-propylazepan-2-one?
The IUPAC name of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-propylazepan-2-one (CID 79774182) is 1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-propylazepan-2-one.
What is the SMILES notation for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-propylazepan-2-one?
The canonical SMILES for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-propylazepan-2-one is CCCC1CCC(=O)N(Cc2cnc(N)s2)CC1.
What is the InChIKey of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-propylazepan-2-one?
The InChIKey is UEBQGHYMHAMTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-2-3-10-4-5-12(17)16(7-6-10)9-11-8-15-13(14)18-11/h8,10H,2-7,9H2,1H3,(H2,14,15).
What are the key properties of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-propylazepan-2-one?
1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-propylazepan-2-one has a molecular weight of 267.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-propylazepan-2-one is sourced from PubChem (CID 79774182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).