1-[4-(3-amino-4-propan-2-yloxy-1,2-thiazol-5-yl)-1,4-diazepan-1-yl]ethanone

C13H22N4O2S — CID 103361512

IUPAC1-[4-(3-amino-4-propan-2-yloxy-1,2-thiazol-5-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2snc(N)c2OC(C)C)CC1
InChIInChI=1S/C13H22N4O2S/c1-9(2)19-11-12(14)15-20-13(11)17-6-4-5-16(7-8-17)10(3)18/h9H,4-8H2,1-3H3,(H2,14,15)
InChIKeyIRBGKBAQKUGFLY-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.57
Rot. Bonds3

About 1-[4-(3-amino-4-propan-2-yloxy-1,2-thiazol-5-yl)-1,4-diazepan-1-yl]ethanone

1-[4-(3-amino-4-propan-2-yloxy-1,2-thiazol-5-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 103361512) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-[4-(3-amino-4-propan-2-yloxy-1,2-thiazol-5-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-amino-4-propan-2-yloxy-1,2-thiazol-5-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID103361512
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name1-[4-(3-amino-4-propan-2-yloxy-1,2-thiazol-5-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2snc(N)c2OC(C)C)CC1
InChIInChI=1S/C13H22N4O2S/c1-9(2)19-11-12(14)15-20-13(11)17-6-4-5-16(7-8-17)10(3)18/h9H,4-8H2,1-3H3,(H2,14,15)
InChIKeyIRBGKBAQKUGFLY-UHFFFAOYSA-N
XLogP1.57
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-4-propan-2-yloxy-1,2-thiazol-5-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(3-amino-4-propan-2-yloxy-1,2-thiazol-5-yl)-1,4-diazepan-1-yl]ethanone (CID 103361512) is 1-[4-(3-amino-4-propan-2-yloxy-1,2-thiazol-5-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-amino-4-propan-2-yloxy-1,2-thiazol-5-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-amino-4-propan-2-yloxy-1,2-thiazol-5-yl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2snc(N)c2OC(C)C)CC1.
What is the InChIKey of 1-[4-(3-amino-4-propan-2-yloxy-1,2-thiazol-5-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is IRBGKBAQKUGFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-9(2)19-11-12(14)15-20-13(11)17-6-4-5-16(7-8-17)10(3)18/h9H,4-8H2,1-3H3,(H2,14,15).
What are the key properties of 1-[4-(3-amino-4-propan-2-yloxy-1,2-thiazol-5-yl)-1,4-diazepan-1-yl]ethanone?
1-[4-(3-amino-4-propan-2-yloxy-1,2-thiazol-5-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 298.41 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-4-propan-2-yloxy-1,2-thiazol-5-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 103361512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).