2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]ethanone

C18H26N4O3S — CID 137337511

IUPAC2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CC1=CSC2=NCCCN12)N1CCCN(C(=O)C2CCOC2)CC1
InChIInChI=1S/C18H26N4O3S/c23-16(11-15-13-26-18-19-4-1-7-22(15)18)20-5-2-6-21(9-8-20)17(24)14-3-10-25-12-14/h13-14H,1-12H2
InChIKeyGGSDYMZIIPZSHG-UHFFFAOYSA-N
MW378.50 g/mol
LogP1.12
Rot. Bonds3

About 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 137337511) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID137337511
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CC1=CSC2=NCCCN12)N1CCCN(C(=O)C2CCOC2)CC1
InChIInChI=1S/C18H26N4O3S/c23-16(11-15-13-26-18-19-4-1-7-22(15)18)20-5-2-6-21(9-8-20)17(24)14-3-10-25-12-14/h13-14H,1-12H2
InChIKeyGGSDYMZIIPZSHG-UHFFFAOYSA-N
XLogP1.12
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 137337511) is 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]ethanone is O=C(CC1=CSC2=NCCCN12)N1CCCN(C(=O)C2CCOC2)CC1.
What is the InChIKey of 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is GGSDYMZIIPZSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c23-16(11-15-13-26-18-19-4-1-7-22(15)18)20-5-2-6-21(9-8-20)17(24)14-3-10-25-12-14/h13-14H,1-12H2.
What are the key properties of 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 378.50 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 137337511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).