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

C29H33ClN4O3S — CID 110071478

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]-2-(4-chlorophenoxy)ethanone
SMILESCC(=O)N1CCC2CCCC(CN(C(=O)COc3ccc(Cl)cc3)Cc3ccccc31)N2Cc1nccs1
InChIInChI=1S/C29H33ClN4O3S/c1-21(35)33-15-13-24-6-4-7-25(34(24)19-28-31-14-16-38-28)18-32(17-22-5-2-3-8-27(22)33)29(36)20-37-26-11-9-23(30)10-12-26/h2-3,5,8-12,14,16,24-25H,4,6-7,13,15,17-20H2,1H3
InChIKeyQHJHUWOWXCEWGP-UHFFFAOYSA-N
MW553.13 g/mol
LogP5.38
Rot. Bonds5

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]-2-(4-chlorophenoxy)ethanone

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 (PubChem CID 110071478) has the molecular formula C29H33ClN4O3S and a molecular weight of 553.13 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]-2-(4-chlorophenoxy)ethanone.

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]-2-(4-chlorophenoxy)ethanone
PubChem CID110071478
Molecular FormulaC29H33ClN4O3S
Molecular Weight553.13 g/mol
Exact Mass552.20
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]-2-(4-chlorophenoxy)ethanone
SMILESCC(=O)N1CCC2CCCC(CN(C(=O)COc3ccc(Cl)cc3)Cc3ccccc31)N2Cc1nccs1
InChIInChI=1S/C29H33ClN4O3S/c1-21(35)33-15-13-24-6-4-7-25(34(24)19-28-31-14-16-38-28)18-32(17-22-5-2-3-8-27(22)33)29(36)20-37-26-11-9-23(30)10-12-26/h2-3,5,8-12,14,16,24-25H,4,6-7,13,15,17-20H2,1H3
InChIKeyQHJHUWOWXCEWGP-UHFFFAOYSA-N
XLogP5.38
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.13
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-2-(4-chlorophenoxy)ethanone 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]-3,3-dimethylbutan-1-one
CID 110071512
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-[2-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071535
1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(4-chlorophenoxy)ethanone
CID 110073499
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-[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-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(6-methylpyridine-3-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 110066332
1-[(1S,14R)-11-acetyl-17-[(4-chlorophenyl)methyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 110066333
1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(quinoxaline-2-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 110066343
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
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

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]-2-(4-chlorophenoxy)ethanone?
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]-2-(4-chlorophenoxy)ethanone (CID 110071478) 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]-2-(4-chlorophenoxy)ethanone.
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]-2-(4-chlorophenoxy)ethanone?
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]-2-(4-chlorophenoxy)ethanone is CC(=O)N1CCC2CCCC(CN(C(=O)COc3ccc(Cl)cc3)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]-2-(4-chlorophenoxy)ethanone?
The InChIKey is QHJHUWOWXCEWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O3S/c1-21(35)33-15-13-24-6-4-7-25(34(24)19-28-31-14-16-38-28)18-32(17-22-5-2-3-8-27(22)33)29(36)20-37-26-11-9-23(30)10-12-26/h2-3,5,8-12,14,16,24-25H,4,6-7,13,15,17-20H2,1H3.
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]-2-(4-chlorophenoxy)ethanone?
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 has a molecular weight of 553.13 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 110071478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).