N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide

C27H27FN4O3S — CID 66998804

IUPACN-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
SMILESCN(C)c1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)c2cccc3c2CCO3)c(-c2cccc(F)c2)s1
InChIInChI=1S/C27H27FN4O3S/c1-31(2)27-30-23(24(36-27)15-5-3-6-17(28)11-15)26(34)32-14-16-12-20(16)21(32)13-29-25(33)19-7-4-8-22-18(19)9-10-35-22/h3-8,11,16,20-21H,9-10,12-14H2,1-2H3,(H,29,33)/t16-,20-,21+/m0/s1
InChIKeyOXVOZXZREOQWLJ-ORYQWCPZSA-N
MW506.60 g/mol
LogP3.84
Rot. Bonds6

About N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide

N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide (PubChem CID 66998804) has the molecular formula C27H27FN4O3S and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide.

Molecular Properties

Compound NameN-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
PubChem CID66998804
Molecular FormulaC27H27FN4O3S
Molecular Weight506.60 g/mol
Exact Mass506.18
IUPAC NameN-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
SMILESCN(C)c1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)c2cccc3c2CCO3)c(-c2cccc(F)c2)s1
InChIInChI=1S/C27H27FN4O3S/c1-31(2)27-30-23(24(36-27)15-5-3-6-17(28)11-15)26(34)32-14-16-12-20(16)21(32)13-29-25(33)19-7-4-8-22-18(19)9-10-35-22/h3-8,11,16,20-21H,9-10,12-14H2,1-2H3,(H,29,33)/t16-,20-,21+/m0/s1
InChIKeyOXVOZXZREOQWLJ-ORYQWCPZSA-N
XLogP3.84
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?
The IUPAC name of N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide (CID 66998804) is N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide.
What is the SMILES notation for N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?
The canonical SMILES for N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide is CN(C)c1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)c2cccc3c2CCO3)c(-c2cccc(F)c2)s1.
What is the InChIKey of N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?
The InChIKey is OXVOZXZREOQWLJ-ORYQWCPZSA-N. The full InChI is InChI=1S/C27H27FN4O3S/c1-31(2)27-30-23(24(36-27)15-5-3-6-17(28)11-15)26(34)32-14-16-12-20(16)21(32)13-29-25(33)19-7-4-8-22-18(19)9-10-35-22/h3-8,11,16,20-21H,9-10,12-14H2,1-2H3,(H,29,33)/t16-,20-,21+/m0/s1.
What are the key properties of N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide?
N-[[(1S,2S,5R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 3.84, 6 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-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide is sourced from PubChem (CID 66998804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).