1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxy-2-methylpropan-1-one

C16H27N3O2S — CID 56802181

IUPAC1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxy-2-methylpropan-1-one
SMILESCCc1nc(CN2CCCN(C(=O)C(C)COC)CC2)cs1
InChIInChI=1S/C16H27N3O2S/c1-4-15-17-14(12-22-15)10-18-6-5-7-19(9-8-18)16(20)13(2)11-21-3/h12-13H,4-11H2,1-3H3
InChIKeyDORZSMVXKLUKEZ-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.02
Rot. Bonds6

About 1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxy-2-methylpropan-1-one

1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxy-2-methylpropan-1-one (PubChem CID 56802181) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxy-2-methylpropan-1-one
PubChem CID56802181
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxy-2-methylpropan-1-one
SMILESCCc1nc(CN2CCCN(C(=O)C(C)COC)CC2)cs1
InChIInChI=1S/C16H27N3O2S/c1-4-15-17-14(12-22-15)10-18-6-5-7-19(9-8-18)16(20)13(2)11-21-3/h12-13H,4-11H2,1-3H3
InChIKeyDORZSMVXKLUKEZ-UHFFFAOYSA-N
XLogP2.02
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxy-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxy-2-methylpropan-1-one (CID 56802181) is 1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxy-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxy-2-methylpropan-1-one is CCc1nc(CN2CCCN(C(=O)C(C)COC)CC2)cs1.
What is the InChIKey of 1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxy-2-methylpropan-1-one?
The InChIKey is DORZSMVXKLUKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-4-15-17-14(12-22-15)10-18-6-5-7-19(9-8-18)16(20)13(2)11-21-3/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxy-2-methylpropan-1-one?
1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxy-2-methylpropan-1-one has a molecular weight of 325.48 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxy-2-methylpropan-1-one is sourced from PubChem (CID 56802181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).