N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-benzoxazole-7-carboxamide

C26H24N4O3S — CID 66998592

IUPACN-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-benzoxazole-7-carboxamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)c2cccc3ncoc23)c1
InChIInChI=1S/C26H24N4O3S/c1-14-5-3-6-16(9-14)24-22(29-15(2)34-24)26(32)30-12-17-10-19(17)21(30)11-27-25(31)18-7-4-8-20-23(18)33-13-28-20/h3-9,13,17,19,21H,10-12H2,1-2H3,(H,27,31)/t17-,19-,21+/m0/s1
InChIKeyIJNLVNRJGHYYQP-HFSMHLIXSA-N
MW472.57 g/mol
LogP4.46
Rot. Bonds5

About N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-benzoxazole-7-carboxamide

N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-benzoxazole-7-carboxamide (PubChem CID 66998592) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-benzoxazole-7-carboxamide.

Molecular Properties

Compound NameN-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-benzoxazole-7-carboxamide
PubChem CID66998592
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC NameN-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-benzoxazole-7-carboxamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)c2cccc3ncoc23)c1
InChIInChI=1S/C26H24N4O3S/c1-14-5-3-6-16(9-14)24-22(29-15(2)34-24)26(32)30-12-17-10-19(17)21(30)11-27-25(31)18-7-4-8-20-23(18)33-13-28-20/h3-9,13,17,19,21H,10-12H2,1-2H3,(H,27,31)/t17-,19-,21+/m0/s1
InChIKeyIJNLVNRJGHYYQP-HFSMHLIXSA-N
XLogP4.46
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-benzoxazole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-benzoxazole-7-carboxamide?
The IUPAC name of N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-benzoxazole-7-carboxamide (CID 66998592) is N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-benzoxazole-7-carboxamide.
What is the SMILES notation for N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-benzoxazole-7-carboxamide?
The canonical SMILES for N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-benzoxazole-7-carboxamide is Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)c2cccc3ncoc23)c1.
What is the InChIKey of N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-benzoxazole-7-carboxamide?
The InChIKey is IJNLVNRJGHYYQP-HFSMHLIXSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-14-5-3-6-16(9-14)24-22(29-15(2)34-24)26(32)30-12-17-10-19(17)21(30)11-27-25(31)18-7-4-8-20-23(18)33-13-28-20/h3-9,13,17,19,21H,10-12H2,1-2H3,(H,27,31)/t17-,19-,21+/m0/s1.
What are the key properties of N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-benzoxazole-7-carboxamide?
N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-benzoxazole-7-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-benzoxazole-7-carboxamide is sourced from PubChem (CID 66998592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).