3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one

C18H23N3O2S — CID 56797273

IUPAC3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one
SMILESCc1nc(COc2ccc(CNC3CCCCNC3=O)cc2)cs1
InChIInChI=1S/C18H23N3O2S/c1-13-21-15(12-24-13)11-23-16-7-5-14(6-8-16)10-20-17-4-2-3-9-19-18(17)22/h5-8,12,17,20H,2-4,9-11H2,1H3,(H,19,22)
InChIKeyGRRNSYIBWJMUJO-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.79
Rot. Bonds6

About 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one

3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one (PubChem CID 56797273) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one
PubChem CID56797273
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one
SMILESCc1nc(COc2ccc(CNC3CCCCNC3=O)cc2)cs1
InChIInChI=1S/C18H23N3O2S/c1-13-21-15(12-24-13)11-23-16-7-5-14(6-8-16)10-20-17-4-2-3-9-19-18(17)22/h5-8,12,17,20H,2-4,9-11H2,1H3,(H,19,22)
InChIKeyGRRNSYIBWJMUJO-UHFFFAOYSA-N
XLogP2.79
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one with MolForge

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Related Compounds

3-[(4-butoxyphenyl)methylamino]azepan-2-one
CID 43687950
(1R)-N-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 31558709
3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one
CID 11267874
(3S)-3-[[4-(trifluoromethoxy)phenyl]methylamino]azepan-2-one
CID 93043985
4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 43688015
(3S)-3-(benzylamino)azepan-2-one
CID 40582762
3-(1,3-thiazol-4-ylmethylamino)azepan-2-one
CID 47350091
3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one
CID 62989736
N,N-dimethyl-1-[[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]methyl]cyclohexan-1-amine
CID 8851200
3-[(3-methylthiophen-2-yl)methylamino]azepan-2-one
CID 43426636
2-methyl-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]propan-1-ol
CID 111112628
N-[(4-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9046820

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one?
The IUPAC name of 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one (CID 56797273) is 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one.
What is the SMILES notation for 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one?
The canonical SMILES for 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one is Cc1nc(COc2ccc(CNC3CCCCNC3=O)cc2)cs1.
What is the InChIKey of 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one?
The InChIKey is GRRNSYIBWJMUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-13-21-15(12-24-13)11-23-16-7-5-14(6-8-16)10-20-17-4-2-3-9-19-18(17)22/h5-8,12,17,20H,2-4,9-11H2,1H3,(H,19,22).
What are the key properties of 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one?
3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one has a molecular weight of 345.47 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one is sourced from PubChem (CID 56797273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).