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

C24H35N3O3S — CID 95752335

IUPAC1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCN(Cc3csc(C(C)(C)C)n3)CC2)cc1OC
InChIInChI=1S/C24H35N3O3S/c1-24(2,3)23-25-19(17-31-23)16-26-11-6-12-27(14-13-26)22(28)10-8-18-7-9-20(29-4)21(15-18)30-5/h7,9,15,17H,6,8,10-14,16H2,1-5H3
InChIKeyAVKOIFCANGTOGM-UHFFFAOYSA-N
MW445.63 g/mol
LogP4.12
Rot. Bonds7

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

1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one (PubChem CID 95752335) has the molecular formula C24H35N3O3S and a molecular weight of 445.63 g/mol. Its IUPAC name is 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
PubChem CID95752335
Molecular FormulaC24H35N3O3S
Molecular Weight445.63 g/mol
Exact Mass445.24
IUPAC Name1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCN(Cc3csc(C(C)(C)C)n3)CC2)cc1OC
InChIInChI=1S/C24H35N3O3S/c1-24(2,3)23-25-19(17-31-23)16-26-11-6-12-27(14-13-26)22(28)10-8-18-7-9-20(29-4)21(15-18)30-5/h7,9,15,17H,6,8,10-14,16H2,1-5H3
InChIKeyAVKOIFCANGTOGM-UHFFFAOYSA-N
XLogP4.12
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547888
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 87019031
3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547876
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110806425
4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119857693
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 55372151
3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010080
3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543378
2-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 95752273
3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982492
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 95752516
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110803723

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one (CID 95752335) is 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCCN(Cc3csc(C(C)(C)C)n3)CC2)cc1OC.
What is the InChIKey of 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one?
The InChIKey is AVKOIFCANGTOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3S/c1-24(2,3)23-25-19(17-31-23)16-26-11-6-12-27(14-13-26)22(28)10-8-18-7-9-20(29-4)21(15-18)30-5/h7,9,15,17H,6,8,10-14,16H2,1-5H3.
What are the key properties of 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one?
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one has a molecular weight of 445.63 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 95752335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).