1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone

C24H29N3O2S — CID 110140201

IUPAC1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
SMILESCC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cncs1
InChIInChI=1S/C24H29N3O2S/c1-16(28)26-18(12-17-8-4-3-5-9-17)19-13-24(2)21(26)10-6-7-11-22(24)27(19)23(29)20-14-25-15-30-20/h3-5,8-9,14-15,18-19,21-22H,6-7,10-13H2,1-2H3/t18-,19+,21-,22+,24-/m1/s1
InChIKeyHPGRJSFJMYFVFE-DGFIKVTLSA-N
MW423.58 g/mol
LogP4.15
Rot. Bonds3

About 1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone

1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone (PubChem CID 110140201) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
PubChem CID110140201
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
SMILESCC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cncs1
InChIInChI=1S/C24H29N3O2S/c1-16(28)26-18(12-17-8-4-3-5-9-17)19-13-24(2)21(26)10-6-7-11-22(24)27(19)23(29)20-14-25-15-30-20/h3-5,8-9,14-15,18-19,21-22H,6-7,10-13H2,1-2H3/t18-,19+,21-,22+,24-/m1/s1
InChIKeyHPGRJSFJMYFVFE-DGFIKVTLSA-N
XLogP4.15
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone?
The IUPAC name of 1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone (CID 110140201) is 1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone is CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cncs1.
What is the InChIKey of 1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone?
The InChIKey is HPGRJSFJMYFVFE-DGFIKVTLSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-16(28)26-18(12-17-8-4-3-5-9-17)19-13-24(2)21(26)10-6-7-11-22(24)27(19)23(29)20-14-25-15-30-20/h3-5,8-9,14-15,18-19,21-22H,6-7,10-13H2,1-2H3/t18-,19+,21-,22+,24-/m1/s1.
What are the key properties of 1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone?
1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone has a molecular weight of 423.58 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone is sourced from PubChem (CID 110140201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).