1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone

C18H27N3OS — CID 110141825

IUPAC1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(C)c(CC(=O)N2C[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3C)s1
InChIInChI=1S/C18H27N3OS/c1-11-14(23-12(2)19-11)8-17(22)21-10-13-9-18(3)15(20(13)4)6-5-7-16(18)21/h13,15-16H,5-10H2,1-4H3/t13-,15-,16+,18-/m0/s1
InChIKeyRSAAXYGALJDAIG-SCNOPHJPSA-N
MW333.50 g/mol
LogP2.78
Rot. Bonds2

About 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone

1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone (PubChem CID 110141825) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
PubChem CID110141825
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(C)c(CC(=O)N2C[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3C)s1
InChIInChI=1S/C18H27N3OS/c1-11-14(23-12(2)19-11)8-17(22)21-10-13-9-18(3)15(20(13)4)6-5-7-16(18)21/h13,15-16H,5-10H2,1-4H3/t13-,15-,16+,18-/m0/s1
InChIKeyRSAAXYGALJDAIG-SCNOPHJPSA-N
XLogP2.78
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone (CID 110141825) is 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone is Cc1nc(C)c(CC(=O)N2C[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3C)s1.
What is the InChIKey of 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The InChIKey is RSAAXYGALJDAIG-SCNOPHJPSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-11-14(23-12(2)19-11)8-17(22)21-10-13-9-18(3)15(20(13)4)6-5-7-16(18)21/h13,15-16H,5-10H2,1-4H3/t13-,15-,16+,18-/m0/s1.
What are the key properties of 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone has a molecular weight of 333.50 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 110141825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).