[(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone

C20H26N4OS — CID 67286400

IUPAC[(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCc1ccc(-c2sc(N(C)C)nc2C(=O)N2[C@H]3CC[C@H](C3)[C@@H]2CN)cc1
InChIInChI=1S/C20H26N4OS/c1-12-4-6-13(7-5-12)18-17(22-20(26-18)23(2)3)19(25)24-15-9-8-14(10-15)16(24)11-21/h4-7,14-16H,8-11,21H2,1-3H3/t14-,15+,16+/m1/s1
InChIKeyQFOZPUVVUCNEOU-PMPSAXMXSA-N
MW370.52 g/mol
LogP3.14
Rot. Bonds4

About [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone

[(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 67286400) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID67286400
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name[(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCc1ccc(-c2sc(N(C)C)nc2C(=O)N2[C@H]3CC[C@H](C3)[C@@H]2CN)cc1
InChIInChI=1S/C20H26N4OS/c1-12-4-6-13(7-5-12)18-17(22-20(26-18)23(2)3)19(25)24-15-9-8-14(10-15)16(24)11-21/h4-7,14-16H,8-11,21H2,1-3H3/t14-,15+,16+/m1/s1
InChIKeyQFOZPUVVUCNEOU-PMPSAXMXSA-N
XLogP3.14
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone (CID 67286400) is [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone is Cc1ccc(-c2sc(N(C)C)nc2C(=O)N2[C@H]3CC[C@H](C3)[C@@H]2CN)cc1.
What is the InChIKey of [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is QFOZPUVVUCNEOU-PMPSAXMXSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-12-4-6-13(7-5-12)18-17(22-20(26-18)23(2)3)19(25)24-15-9-8-14(10-15)16(24)11-21/h4-7,14-16H,8-11,21H2,1-3H3/t14-,15+,16+/m1/s1.
What are the key properties of [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone?
[(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 370.52 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 67286400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).