N-[[(1R,2S,5S)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methoxybenzamide

C25H26N4O3S — CID 57489275

IUPACN-[[(1R,2S,5S)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC[C@@H]2[C@@H]3C[C@@H]3CN2C(=O)c2nc(N)sc2-c2cccc(C)c2)c1
InChIInChI=1S/C25H26N4O3S/c1-14-5-3-6-15(9-14)22-21(28-25(26)33-22)24(31)29-13-17-11-19(17)20(29)12-27-23(30)16-7-4-8-18(10-16)32-2/h3-10,17,19-20H,11-13H2,1-2H3,(H2,26,28)(H,27,30)/t17-,19-,20-/m1/s1
InChIKeyLDNLEDVNQPYRKJ-MISYRCLQSA-N
MW462.58 g/mol
LogP3.60
Rot. Bonds6

About N-[[(1R,2S,5S)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methoxybenzamide

N-[[(1R,2S,5S)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methoxybenzamide (PubChem CID 57489275) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[[(1R,2S,5S)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[(1R,2S,5S)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methoxybenzamide
PubChem CID57489275
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC NameN-[[(1R,2S,5S)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC[C@@H]2[C@@H]3C[C@@H]3CN2C(=O)c2nc(N)sc2-c2cccc(C)c2)c1
InChIInChI=1S/C25H26N4O3S/c1-14-5-3-6-15(9-14)22-21(28-25(26)33-22)24(31)29-13-17-11-19(17)20(29)12-27-23(30)16-7-4-8-18(10-16)32-2/h3-10,17,19-20H,11-13H2,1-2H3,(H2,26,28)(H,27,30)/t17-,19-,20-/m1/s1
InChIKeyLDNLEDVNQPYRKJ-MISYRCLQSA-N
XLogP3.60
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(1R,2S,5S)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methoxybenzamide with MolForge

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Related Compounds

N-[[3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide
CID 87456817
[2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-amino-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 76542730
4-methoxy-N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide
CID 66998626
2,4-dimethyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-thiazole-5-carboxamide
CID 24815862
3,5-dichloro-4-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 24815099
2-hydroxy-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 24815676
2,5-dimethyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]pyrazole-3-carboxamide
CID 90834436
N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]naphthalene-1-carboxamide
CID 87229961
N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]isoquinoline-1-carboxamide
CID 91485535
2-chloro-4-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 24815097
N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide
CID 91168340
[(1S,2R,5S)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 68650121

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,5S)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methoxybenzamide?
The IUPAC name of N-[[(1R,2S,5S)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methoxybenzamide (CID 57489275) is N-[[(1R,2S,5S)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[(1R,2S,5S)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-[[(1R,2S,5S)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methoxybenzamide is COc1cccc(C(=O)NC[C@@H]2[C@@H]3C[C@@H]3CN2C(=O)c2nc(N)sc2-c2cccc(C)c2)c1.
What is the InChIKey of N-[[(1R,2S,5S)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methoxybenzamide?
The InChIKey is LDNLEDVNQPYRKJ-MISYRCLQSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-14-5-3-6-15(9-14)22-21(28-25(26)33-22)24(31)29-13-17-11-19(17)20(29)12-27-23(30)16-7-4-8-18(10-16)32-2/h3-10,17,19-20H,11-13H2,1-2H3,(H2,26,28)(H,27,30)/t17-,19-,20-/m1/s1.
What are the key properties of N-[[(1R,2S,5S)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methoxybenzamide?
N-[[(1R,2S,5S)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methoxybenzamide has a molecular weight of 462.58 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,5S)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 57489275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).