1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3,3-dimethylbutan-1-one

C27H38N4O2S — CID 110071512

IUPAC1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3,3-dimethylbutan-1-one
SMILESCC(=O)N1CCC2CCCC(CN(C(=O)CC(C)(C)C)Cc3ccccc31)N2Cc1nccs1
InChIInChI=1S/C27H38N4O2S/c1-20(32)30-14-12-22-9-7-10-23(31(22)19-25-28-13-15-34-25)18-29(26(33)16-27(2,3)4)17-21-8-5-6-11-24(21)30/h5-6,8,11,13,15,22-23H,7,9-10,12,14,16-19H2,1-4H3
InChIKeyCGMISHHFXFGTCJ-UHFFFAOYSA-N
MW482.69 g/mol
LogP5.09
Rot. Bonds3

About 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3,3-dimethylbutan-1-one

1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3,3-dimethylbutan-1-one (PubChem CID 110071512) has the molecular formula C27H38N4O2S and a molecular weight of 482.69 g/mol. Its IUPAC name is 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3,3-dimethylbutan-1-one
PubChem CID110071512
Molecular FormulaC27H38N4O2S
Molecular Weight482.69 g/mol
Exact Mass482.27
IUPAC Name1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3,3-dimethylbutan-1-one
SMILESCC(=O)N1CCC2CCCC(CN(C(=O)CC(C)(C)C)Cc3ccccc31)N2Cc1nccs1
InChIInChI=1S/C27H38N4O2S/c1-20(32)30-14-12-22-9-7-10-23(31(22)19-25-28-13-15-34-25)18-29(26(33)16-27(2,3)4)17-21-8-5-6-11-24(21)30/h5-6,8,11,13,15,22-23H,7,9-10,12,14,16-19H2,1-4H3
InChIKeyCGMISHHFXFGTCJ-UHFFFAOYSA-N
XLogP5.09
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-(4-chlorophenoxy)ethanone
CID 110071478
1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one
CID 110071480
1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110071457
1-[3-acetyl-18-(cyclopropylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]ethanone
CID 110071654
1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 155993234
1-[3-acetyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071399
1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 155993228
1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 133072959
1-[(1S,14R)-11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3-fluorophenoxy)propan-1-one
CID 110075249
2-[2-[11-acetyl-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-oxoethoxy]acetic acid
CID 110071639
1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one
CID 110071794
1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one
CID 110065912

Frequently Asked Questions

What is the IUPAC name of 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3,3-dimethylbutan-1-one (CID 110071512) is 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3,3-dimethylbutan-1-one is CC(=O)N1CCC2CCCC(CN(C(=O)CC(C)(C)C)Cc3ccccc31)N2Cc1nccs1.
What is the InChIKey of 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3,3-dimethylbutan-1-one?
The InChIKey is CGMISHHFXFGTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2S/c1-20(32)30-14-12-22-9-7-10-23(31(22)19-25-28-13-15-34-25)18-29(26(33)16-27(2,3)4)17-21-8-5-6-11-24(21)30/h5-6,8,11,13,15,22-23H,7,9-10,12,14,16-19H2,1-4H3.
What are the key properties of 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3,3-dimethylbutan-1-one?
1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3,3-dimethylbutan-1-one has a molecular weight of 482.69 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 110071512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).