1-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone

C18H29N3O2S — CID 51947550

IUPAC1-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone
SMILESCC(C)c1nc(CC(=O)N2CCCN(C[C@@H]3CCCO3)CC2)cs1
InChIInChI=1S/C18H29N3O2S/c1-14(2)18-19-15(13-24-18)11-17(22)21-7-4-6-20(8-9-21)12-16-5-3-10-23-16/h13-14,16H,3-12H2,1-2H3/t16-/m0/s1
InChIKeyKFKDJNCLZMRSLC-INIZCTEOSA-N
MW351.52 g/mol
LogP2.52
Rot. Bonds5

About 1-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone

1-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 51947550) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone
PubChem CID51947550
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name1-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone
SMILESCC(C)c1nc(CC(=O)N2CCCN(C[C@@H]3CCCO3)CC2)cs1
InChIInChI=1S/C18H29N3O2S/c1-14(2)18-19-15(13-24-18)11-17(22)21-7-4-6-20(8-9-21)12-16-5-3-10-23-16/h13-14,16H,3-12H2,1-2H3/t16-/m0/s1
InChIKeyKFKDJNCLZMRSLC-INIZCTEOSA-N
XLogP2.52
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone (CID 51947550) is 1-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone is CC(C)c1nc(CC(=O)N2CCCN(C[C@@H]3CCCO3)CC2)cs1.
What is the InChIKey of 1-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is KFKDJNCLZMRSLC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-14(2)18-19-15(13-24-18)11-17(22)21-7-4-6-20(8-9-21)12-16-5-3-10-23-16/h13-14,16H,3-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone?
1-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 351.52 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 51947550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).