(2-amino-4-methyl-1,3-thiazol-5-yl)-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methanone

C24H32N4OS — CID 110141337

IUPAC(2-amino-4-methyl-1,3-thiazol-5-yl)-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methanone
SMILESCc1nc(N)sc1C(=O)N1[C@H]2CCCC[C@H]3N(C)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C
InChIInChI=1S/C24H32N4OS/c1-15-21(30-23(25)26-15)22(29)28-18-14-24(2)19(11-7-8-12-20(24)28)27(3)17(18)13-16-9-5-4-6-10-16/h4-6,9-10,17-20H,7-8,11-14H2,1-3H3,(H2,25,26)/t17-,18-,19+,20-,24+/m0/s1
InChIKeyLIMUVJDEBWWEEN-BPJSAFFHSA-N
MW424.61 g/mol
LogP4.12
Rot. Bonds3

About (2-amino-4-methyl-1,3-thiazol-5-yl)-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methanone

(2-amino-4-methyl-1,3-thiazol-5-yl)-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methanone (PubChem CID 110141337) has the molecular formula C24H32N4OS and a molecular weight of 424.61 g/mol. Its IUPAC name is (2-amino-4-methyl-1,3-thiazol-5-yl)-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methanone.

Molecular Properties

Compound Name(2-amino-4-methyl-1,3-thiazol-5-yl)-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methanone
PubChem CID110141337
Molecular FormulaC24H32N4OS
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC Name(2-amino-4-methyl-1,3-thiazol-5-yl)-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methanone
SMILESCc1nc(N)sc1C(=O)N1[C@H]2CCCC[C@H]3N(C)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C
InChIInChI=1S/C24H32N4OS/c1-15-21(30-23(25)26-15)22(29)28-18-14-24(2)19(11-7-8-12-20(24)28)27(3)17(18)13-16-9-5-4-6-10-16/h4-6,9-10,17-20H,7-8,11-14H2,1-3H3,(H2,25,26)/t17-,18-,19+,20-,24+/m0/s1
InChIKeyLIMUVJDEBWWEEN-BPJSAFFHSA-N
XLogP4.12
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-amino-4-methyl-1,3-thiazol-5-yl)-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methyl-1,3-thiazol-5-yl)-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methanone?
The IUPAC name of (2-amino-4-methyl-1,3-thiazol-5-yl)-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methanone (CID 110141337) is (2-amino-4-methyl-1,3-thiazol-5-yl)-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methanone.
What is the SMILES notation for (2-amino-4-methyl-1,3-thiazol-5-yl)-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methanone?
The canonical SMILES for (2-amino-4-methyl-1,3-thiazol-5-yl)-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methanone is Cc1nc(N)sc1C(=O)N1[C@H]2CCCC[C@H]3N(C)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C.
What is the InChIKey of (2-amino-4-methyl-1,3-thiazol-5-yl)-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methanone?
The InChIKey is LIMUVJDEBWWEEN-BPJSAFFHSA-N. The full InChI is InChI=1S/C24H32N4OS/c1-15-21(30-23(25)26-15)22(29)28-18-14-24(2)19(11-7-8-12-20(24)28)27(3)17(18)13-16-9-5-4-6-10-16/h4-6,9-10,17-20H,7-8,11-14H2,1-3H3,(H2,25,26)/t17-,18-,19+,20-,24+/m0/s1.
What are the key properties of (2-amino-4-methyl-1,3-thiazol-5-yl)-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methanone?
(2-amino-4-methyl-1,3-thiazol-5-yl)-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methanone has a molecular weight of 424.61 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methyl-1,3-thiazol-5-yl)-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methanone is sourced from PubChem (CID 110141337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).