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

C17H27N3O2S — CID 56802175

IUPAC1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(oxolan-2-yl)propan-1-one
SMILESCc1nc(CN2CCCN(C(=O)CCC3CCCO3)CC2)cs1
InChIInChI=1S/C17H27N3O2S/c1-14-18-15(13-23-14)12-19-7-3-8-20(10-9-19)17(21)6-5-16-4-2-11-22-16/h13,16H,2-12H2,1H3
InChIKeyGTCRXIRORKZSGJ-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.45
Rot. Bonds5

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

1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(oxolan-2-yl)propan-1-one (PubChem CID 56802175) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(oxolan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(oxolan-2-yl)propan-1-one
PubChem CID56802175
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(oxolan-2-yl)propan-1-one
SMILESCc1nc(CN2CCCN(C(=O)CCC3CCCO3)CC2)cs1
InChIInChI=1S/C17H27N3O2S/c1-14-18-15(13-23-14)12-19-7-3-8-20(10-9-19)17(21)6-5-16-4-2-11-22-16/h13,16H,2-12H2,1H3
InChIKeyGTCRXIRORKZSGJ-UHFFFAOYSA-N
XLogP2.45
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(oxolan-2-yl)propan-1-one?
The IUPAC name of 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(oxolan-2-yl)propan-1-one (CID 56802175) is 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(oxolan-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(oxolan-2-yl)propan-1-one?
The canonical SMILES for 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(oxolan-2-yl)propan-1-one is Cc1nc(CN2CCCN(C(=O)CCC3CCCO3)CC2)cs1.
What is the InChIKey of 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(oxolan-2-yl)propan-1-one?
The InChIKey is GTCRXIRORKZSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-14-18-15(13-23-14)12-19-7-3-8-20(10-9-19)17(21)6-5-16-4-2-11-22-16/h13,16H,2-12H2,1H3.
What are the key properties of 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(oxolan-2-yl)propan-1-one?
1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(oxolan-2-yl)propan-1-one has a molecular weight of 337.49 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(oxolan-2-yl)propan-1-one is sourced from PubChem (CID 56802175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).