(3S)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide;2,2,2-trifluoroacetic acid

C14H18F3N3O3S — CID 155834109

IUPAC(3S)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@@H]1C2CCC(C2)N1Cc1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3OS.C2HF3O2/c1-13-12(16)11-8-2-3-9(6-8)15(11)7-10-14-4-5-17-10;3-2(4,5)1(6)7/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,13,16);(H,6,7)/t8?,9?,11-;/m0./s1
InChIKeyCFMPOJJMINASAH-VTKYWAFTSA-N
MW365.38 g/mol
LogP1.88
Rot. Bonds3

About (3S)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide;2,2,2-trifluoroacetic acid

(3S)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155834109) has the molecular formula C14H18F3N3O3S and a molecular weight of 365.38 g/mol. Its IUPAC name is (3S)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155834109
Molecular FormulaC14H18F3N3O3S
Molecular Weight365.38 g/mol
Exact Mass365.10
IUPAC Name(3S)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@@H]1C2CCC(C2)N1Cc1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3OS.C2HF3O2/c1-13-12(16)11-8-2-3-9(6-8)15(11)7-10-14-4-5-17-10;3-2(4,5)1(6)7/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,13,16);(H,6,7)/t8?,9?,11-;/m0./s1
InChIKeyCFMPOJJMINASAH-VTKYWAFTSA-N
XLogP1.88
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745115
1-Methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745117
(2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021700
(2S,3aS,6aS)-N,1-dimethyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127022672
(5S,10S)-10-ethyl-1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127023807
(4,4-Difluoropyrrolidin-2-yl)-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 120352048
(3aR,7aS)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155824611
8-(1,3-Thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155825460
(2R,3aS,6aS)-N-(cyclopropylmethyl)-1-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155827180
(5S,10S)-10-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155833245
(2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155834442
N-propan-2-yl-2-[(1S,5R)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155841106

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155834109) is (3S)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@@H]1C2CCC(C2)N1Cc1nccs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CFMPOJJMINASAH-VTKYWAFTSA-N. The full InChI is InChI=1S/C12H17N3OS.C2HF3O2/c1-13-12(16)11-8-2-3-9(6-8)15(11)7-10-14-4-5-17-10;3-2(4,5)1(6)7/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,13,16);(H,6,7)/t8?,9?,11-;/m0./s1.
What are the key properties of (3S)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide;2,2,2-trifluoroacetic acid?
(3S)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 365.38 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).