[2-amino-5-(3-fluorophenyl)-1,3-thiazol-4-yl]-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone;2,2-difluoro-1,3-benzodioxole-4-carboxylic acid

C24H21F3N4O5S — CID 162622590

IUPAC[2-amino-5-(3-fluorophenyl)-1,3-thiazol-4-yl]-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone;2,2-difluoro-1,3-benzodioxole-4-carboxylic acid
SMILESNC[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)c1nc(N)sc1-c1cccc(F)c1.O=C(O)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C16H17FN4OS.C8H4F2O4/c17-10-3-1-2-8(4-10)14-13(20-16(19)23-14)15(22)21-11(7-18)5-9-6-12(9)21;9-8(10)13-5-3-1-2-4(7(11)12)6(5)14-8/h1-4,9,11-12H,5-7,18H2,(H2,19,20);1-3H,(H,11,12)/t9-,11+,12+;/m1./s1
InChIKeyJECNMUNOLVPOMN-MNRZFKEHSA-N
MW534.52 g/mol
LogP3.80
Rot. Bonds4

About [2-amino-5-(3-fluorophenyl)-1,3-thiazol-4-yl]-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone;2,2-difluoro-1,3-benzodioxole-4-carboxylic acid

[2-amino-5-(3-fluorophenyl)-1,3-thiazol-4-yl]-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone;2,2-difluoro-1,3-benzodioxole-4-carboxylic acid (PubChem CID 162622590) has the molecular formula C24H21F3N4O5S and a molecular weight of 534.52 g/mol. Its IUPAC name is [2-amino-5-(3-fluorophenyl)-1,3-thiazol-4-yl]-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone;2,2-difluoro-1,3-benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name[2-amino-5-(3-fluorophenyl)-1,3-thiazol-4-yl]-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone;2,2-difluoro-1,3-benzodioxole-4-carboxylic acid
PubChem CID162622590
Molecular FormulaC24H21F3N4O5S
Molecular Weight534.52 g/mol
Exact Mass534.12
IUPAC Name[2-amino-5-(3-fluorophenyl)-1,3-thiazol-4-yl]-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone;2,2-difluoro-1,3-benzodioxole-4-carboxylic acid
SMILESNC[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)c1nc(N)sc1-c1cccc(F)c1.O=C(O)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C16H17FN4OS.C8H4F2O4/c17-10-3-1-2-8(4-10)14-13(20-16(19)23-14)15(22)21-11(7-18)5-9-6-12(9)21;9-8(10)13-5-3-1-2-4(7(11)12)6(5)14-8/h1-4,9,11-12H,5-7,18H2,(H2,19,20);1-3H,(H,11,12)/t9-,11+,12+;/m1./s1
InChIKeyJECNMUNOLVPOMN-MNRZFKEHSA-N
XLogP3.80
TPSA141.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-amino-5-(3-fluorophenyl)-1,3-thiazol-4-yl]-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone;2,2-difluoro-1,3-benzodioxole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(3-fluorophenyl)-1,3-thiazol-4-yl]-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone;2,2-difluoro-1,3-benzodioxole-4-carboxylic acid?
The IUPAC name of [2-amino-5-(3-fluorophenyl)-1,3-thiazol-4-yl]-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone;2,2-difluoro-1,3-benzodioxole-4-carboxylic acid (CID 162622590) is [2-amino-5-(3-fluorophenyl)-1,3-thiazol-4-yl]-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone;2,2-difluoro-1,3-benzodioxole-4-carboxylic acid.
What is the SMILES notation for [2-amino-5-(3-fluorophenyl)-1,3-thiazol-4-yl]-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone;2,2-difluoro-1,3-benzodioxole-4-carboxylic acid?
The canonical SMILES for [2-amino-5-(3-fluorophenyl)-1,3-thiazol-4-yl]-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone;2,2-difluoro-1,3-benzodioxole-4-carboxylic acid is NC[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)c1nc(N)sc1-c1cccc(F)c1.O=C(O)c1cccc2c1OC(F)(F)O2.
What is the InChIKey of [2-amino-5-(3-fluorophenyl)-1,3-thiazol-4-yl]-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone;2,2-difluoro-1,3-benzodioxole-4-carboxylic acid?
The InChIKey is JECNMUNOLVPOMN-MNRZFKEHSA-N. The full InChI is InChI=1S/C16H17FN4OS.C8H4F2O4/c17-10-3-1-2-8(4-10)14-13(20-16(19)23-14)15(22)21-11(7-18)5-9-6-12(9)21;9-8(10)13-5-3-1-2-4(7(11)12)6(5)14-8/h1-4,9,11-12H,5-7,18H2,(H2,19,20);1-3H,(H,11,12)/t9-,11+,12+;/m1./s1.
What are the key properties of [2-amino-5-(3-fluorophenyl)-1,3-thiazol-4-yl]-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone;2,2-difluoro-1,3-benzodioxole-4-carboxylic acid?
[2-amino-5-(3-fluorophenyl)-1,3-thiazol-4-yl]-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone;2,2-difluoro-1,3-benzodioxole-4-carboxylic acid has a molecular weight of 534.52 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(3-fluorophenyl)-1,3-thiazol-4-yl]-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone;2,2-difluoro-1,3-benzodioxole-4-carboxylic acid is sourced from PubChem (CID 162622590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).