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

C25H21FN4O3S — CID 67081326

IUPACN-[[(1S,3S,5S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide
SMILESCc1nc(C(=O)N2[C@H](CNC(=O)c3noc4ccccc34)C[C@@H]3C[C@@H]32)c(-c2cccc(F)c2)s1
InChIInChI=1S/C25H21FN4O3S/c1-13-28-22(23(34-13)14-5-4-6-16(26)9-14)25(32)30-17(10-15-11-19(15)30)12-27-24(31)21-18-7-2-3-8-20(18)33-29-21/h2-9,15,17,19H,10-12H2,1H3,(H,27,31)/t15-,17+,19+/m1/s1
InChIKeyHAEZTYREHPHRFS-AYBZRNKSSA-N
MW476.53 g/mol
LogP4.43
Rot. Bonds5

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

N-[[(1S,3S,5S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide (PubChem CID 67081326) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[[(1S,3S,5S)-2-[5-(3-fluorophenyl)-2-methyl-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-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide
PubChem CID67081326
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC NameN-[[(1S,3S,5S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide
SMILESCc1nc(C(=O)N2[C@H](CNC(=O)c3noc4ccccc34)C[C@@H]3C[C@@H]32)c(-c2cccc(F)c2)s1
InChIInChI=1S/C25H21FN4O3S/c1-13-28-22(23(34-13)14-5-4-6-16(26)9-14)25(32)30-17(10-15-11-19(15)30)12-27-24(31)21-18-7-2-3-8-20(18)33-29-21/h2-9,15,17,19H,10-12H2,1H3,(H,27,31)/t15-,17+,19+/m1/s1
InChIKeyHAEZTYREHPHRFS-AYBZRNKSSA-N
XLogP4.43
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(1S,3S,5S)-2-[5-(3-fluorophenyl)-2-methyl-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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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3S,5S)-2-[5-(3-fluorophenyl)-2-methyl-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-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide (CID 67081326) is N-[[(1S,3S,5S)-2-[5-(3-fluorophenyl)-2-methyl-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-[5-(3-fluorophenyl)-2-methyl-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-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide is Cc1nc(C(=O)N2[C@H](CNC(=O)c3noc4ccccc34)C[C@@H]3C[C@@H]32)c(-c2cccc(F)c2)s1.
What is the InChIKey of N-[[(1S,3S,5S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide?
The InChIKey is HAEZTYREHPHRFS-AYBZRNKSSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c1-13-28-22(23(34-13)14-5-4-6-16(26)9-14)25(32)30-17(10-15-11-19(15)30)12-27-24(31)21-18-7-2-3-8-20(18)33-29-21/h2-9,15,17,19H,10-12H2,1H3,(H,27,31)/t15-,17+,19+/m1/s1.
What are the key properties of N-[[(1S,3S,5S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide?
N-[[(1S,3S,5S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide has a molecular weight of 476.53 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3S,5S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 67081326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).