(2-methyl-1,3-benzoxazol-4-yl) N-[[(1S,2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate

C27H25N3O4S — CID 68634463

IUPAC(2-methyl-1,3-benzoxazol-4-yl) N-[[(1S,2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
SMILESCc1cccc(-c2sccc2C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)Oc2cccc3oc(C)nc23)c1
InChIInChI=1S/C27H25N3O4S/c1-15-5-3-6-17(11-15)25-19(9-10-35-25)26(31)30-14-18-12-20(18)21(30)13-28-27(32)34-23-8-4-7-22-24(23)29-16(2)33-22/h3-11,18,20-21H,12-14H2,1-2H3,(H,28,32)/t18-,20-,21+/m0/s1
InChIKeyWURHNZGFLAWUPO-SESVDKBCSA-N
MW487.58 g/mol
LogP5.42
Rot. Bonds5

About (2-methyl-1,3-benzoxazol-4-yl) N-[[(1S,2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate

(2-methyl-1,3-benzoxazol-4-yl) N-[[(1S,2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate (PubChem CID 68634463) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-4-yl) N-[[(1S,2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate.

Molecular Properties

Compound Name(2-methyl-1,3-benzoxazol-4-yl) N-[[(1S,2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
PubChem CID68634463
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name(2-methyl-1,3-benzoxazol-4-yl) N-[[(1S,2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
SMILESCc1cccc(-c2sccc2C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)Oc2cccc3oc(C)nc23)c1
InChIInChI=1S/C27H25N3O4S/c1-15-5-3-6-17(11-15)25-19(9-10-35-25)26(31)30-14-18-12-20(18)21(30)13-28-27(32)34-23-8-4-7-22-24(23)29-16(2)33-22/h3-11,18,20-21H,12-14H2,1-2H3,(H,28,32)/t18-,20-,21+/m0/s1
InChIKeyWURHNZGFLAWUPO-SESVDKBCSA-N
XLogP5.42
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-methyl-1,3-benzoxazol-4-yl) N-[[(1S,2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate 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

2-ethyl-N-[[(2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 66997979
6-methyl-N-[[(1S,2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 66998657
pyrrolo[2,1-b][1,3]thiazol-7-yl N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
CID 68633469
N-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide
CID 66998566
(6-methylimidazo[2,1-b][1,3]thiazol-5-yl) N-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
CID 68634075
(6-methylpyrrolo[2,1-b][1,3]thiazol-7-yl) N-[[(1S,2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
CID 68634187
(1S)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 68632511
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
2,4-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-bromo-N-[[(2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 66998762
3-(furan-2-yl)-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide
CID 76542742
3-(furan-2-yl)-N-[[(2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide
CID 68650685

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzoxazol-4-yl) N-[[(1S,2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate?
The IUPAC name of (2-methyl-1,3-benzoxazol-4-yl) N-[[(1S,2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate (CID 68634463) is (2-methyl-1,3-benzoxazol-4-yl) N-[[(1S,2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate.
What is the SMILES notation for (2-methyl-1,3-benzoxazol-4-yl) N-[[(1S,2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate?
The canonical SMILES for (2-methyl-1,3-benzoxazol-4-yl) N-[[(1S,2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate is Cc1cccc(-c2sccc2C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)Oc2cccc3oc(C)nc23)c1.
What is the InChIKey of (2-methyl-1,3-benzoxazol-4-yl) N-[[(1S,2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate?
The InChIKey is WURHNZGFLAWUPO-SESVDKBCSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-15-5-3-6-17(11-15)25-19(9-10-35-25)26(31)30-14-18-12-20(18)21(30)13-28-27(32)34-23-8-4-7-22-24(23)29-16(2)33-22/h3-11,18,20-21H,12-14H2,1-2H3,(H,28,32)/t18-,20-,21+/m0/s1.
What are the key properties of (2-methyl-1,3-benzoxazol-4-yl) N-[[(1S,2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate?
(2-methyl-1,3-benzoxazol-4-yl) N-[[(1S,2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate has a molecular weight of 487.58 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzoxazol-4-yl) N-[[(1S,2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate is sourced from PubChem (CID 68634463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).