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

C25H23N5O3S — CID 87261167

IUPACN-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide
SMILESCc1cccc(-c2sc(N)nc2C(=O)N2[C@H](CNC(=O)c3noc4ccccc34)C[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C25H23N5O3S/c1-13-5-4-6-14(9-13)22-21(28-25(26)34-22)24(32)30-16(10-15-11-18(15)30)12-27-23(31)20-17-7-2-3-8-19(17)33-29-20/h2-9,15-16,18H,10-12H2,1H3,(H2,26,28)(H,27,31)/t15-,16+,18+/m1/s1
InChIKeyKLCMPGJNCAYUMJ-RYRKJORJSA-N
MW473.56 g/mol
LogP3.87
Rot. Bonds5

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

N-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide (PubChem CID 87261167) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide
PubChem CID87261167
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC NameN-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide
SMILESCc1cccc(-c2sc(N)nc2C(=O)N2[C@H](CNC(=O)c3noc4ccccc34)C[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C25H23N5O3S/c1-13-5-4-6-14(9-13)22-21(28-25(26)34-22)24(32)30-16(10-15-11-18(15)30)12-27-23(31)20-17-7-2-3-8-19(17)33-29-20/h2-9,15-16,18H,10-12H2,1H3,(H2,26,28)(H,27,31)/t15-,16+,18+/m1/s1
InChIKeyKLCMPGJNCAYUMJ-RYRKJORJSA-N
XLogP3.87
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-1,2-Benzisoxazol-3-yl-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 68780060
US11306078, Example 1.065
CID 141748956
(S)-N-((S)-2-((S)-2-(4-(benzo[d]isoxazol-3-yl)thiazol-2-yl)pyrrolidin-1-yl)-1-cyclohexyl-2-oxoethyl)-2-(methylamino)propanamide
CID 46884477
N-(5-(5-phenylisoxazole-3-carbonyl)-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)thiophene-2-carboxamide
CID 56765112
N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 25117510
N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 25119658
N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 25120713
N-[[(2S,3aS,6aS)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 25183286
N-[(3R)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]-1,2-benzoxazole-3-carboxamide
CID 44469894
N-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-oxazolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 45254571
benzo[d] isoxazole-3-carboxylic acid {(1S,3S,5S)-2-[5-(3-fluoro-phenyl)-2-methyl-thiazole-4-carbonyl]-2-aza-bicyclo[3.1.0]hex-3-ylmethyl}-amide
CID 67081326
N-[1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]-1,2-benzoxazole-3-carboxamide
CID 67178699

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide (CID 87261167) is N-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide is Cc1cccc(-c2sc(N)nc2C(=O)N2[C@H](CNC(=O)c3noc4ccccc34)C[C@@H]3C[C@@H]32)c1.
What is the InChIKey of N-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide?
The InChIKey is KLCMPGJNCAYUMJ-RYRKJORJSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-13-5-4-6-14(9-13)22-21(28-25(26)34-22)24(32)30-16(10-15-11-18(15)30)12-27-23(31)20-17-7-2-3-8-19(17)33-29-20/h2-9,15-16,18H,10-12H2,1H3,(H2,26,28)(H,27,31)/t15-,16+,18+/m1/s1.
What are the key properties of N-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide?
N-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 87261167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).