2-(1-amino-2-phenylethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide

C22H29N3OS — CID 3831749

IUPAC2-(1-amino-2-phenylethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC1(C)C2CCC(CNC(=O)c3csc(C(N)Cc4ccccc4)n3)C1C2
InChIInChI=1S/C22H29N3OS/c1-22(2)16-9-8-15(17(22)11-16)12-24-20(26)19-13-27-21(25-19)18(23)10-14-6-4-3-5-7-14/h3-7,13,15-18H,8-12,23H2,1-2H3,(H,24,26)
InChIKeyZNBRZJLGAUWYON-UHFFFAOYSA-N
MW383.56 g/mol
LogP4.19
Rot. Bonds6

About 2-(1-amino-2-phenylethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide

2-(1-amino-2-phenylethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 3831749) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is 2-(1-amino-2-phenylethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-amino-2-phenylethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID3831749
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name2-(1-amino-2-phenylethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC1(C)C2CCC(CNC(=O)c3csc(C(N)Cc4ccccc4)n3)C1C2
InChIInChI=1S/C22H29N3OS/c1-22(2)16-9-8-15(17(22)11-16)12-24-20(26)19-13-27-21(25-19)18(23)10-14-6-4-3-5-7-14/h3-7,13,15-18H,8-12,23H2,1-2H3,(H,24,26)
InChIKeyZNBRZJLGAUWYON-UHFFFAOYSA-N
XLogP4.19
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-aminoethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide
CID 3762756
N-(3-amino-3-oxopropyl)-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3826839
N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]quinoline-2-carboxamide
CID 134794500
N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methoxyquinoline-2-carboxamide
CID 134793904
2-(1-amino-2-phenylethyl)-N-(3-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 3801274
[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone
CID 3813109
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3352343
2-(1-aminoethyl)-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 66373599
2-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 66390159
N-(2-amino-2-phenylethyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide
CID 119528766
N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 165422149
2-(1-aminoethyl)-N-(oxan-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 66388405

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2-phenylethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-amino-2-phenylethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide (CID 3831749) is 2-(1-amino-2-phenylethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-amino-2-phenylethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-amino-2-phenylethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide is CC1(C)C2CCC(CNC(=O)c3csc(C(N)Cc4ccccc4)n3)C1C2.
What is the InChIKey of 2-(1-amino-2-phenylethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZNBRZJLGAUWYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-22(2)16-9-8-15(17(22)11-16)12-24-20(26)19-13-27-21(25-19)18(23)10-14-6-4-3-5-7-14/h3-7,13,15-18H,8-12,23H2,1-2H3,(H,24,26).
What are the key properties of 2-(1-amino-2-phenylethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide?
2-(1-amino-2-phenylethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 383.56 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2-phenylethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3831749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).