(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-N-cyclopropyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

C16H19FN4OS — CID 118866641

IUPAC(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-N-cyclopropyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESC[C@]1(c2cc(N)ccc2F)N=C(N)S[C@@]2(C(=O)NC3CC3)C[C@H]21
InChIInChI=1S/C16H19FN4OS/c1-15(10-6-8(18)2-5-11(10)17)12-7-16(12,23-14(19)21-15)13(22)20-9-3-4-9/h2,5-6,9,12H,3-4,7,18H2,1H3,(H2,19,21)(H,20,22)/t12-,15+,16-/m0/s1
InChIKeyHHXQXYQVIIIDEO-MAZHCROVSA-N
MW334.42 g/mol
LogP1.72
Rot. Bonds3

About (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-N-cyclopropyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-N-cyclopropyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 118866641) has the molecular formula C16H19FN4OS and a molecular weight of 334.42 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-N-cyclopropyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-N-cyclopropyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
PubChem CID118866641
Molecular FormulaC16H19FN4OS
Molecular Weight334.42 g/mol
Exact Mass334.13
IUPAC Name(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-N-cyclopropyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESC[C@]1(c2cc(N)ccc2F)N=C(N)S[C@@]2(C(=O)NC3CC3)C[C@H]21
InChIInChI=1S/C16H19FN4OS/c1-15(10-6-8(18)2-5-11(10)17)12-7-16(12,23-14(19)21-15)13(22)20-9-3-4-9/h2,5-6,9,12H,3-4,7,18H2,1H3,(H2,19,21)(H,20,22)/t12-,15+,16-/m0/s1
InChIKeyHHXQXYQVIIIDEO-MAZHCROVSA-N
XLogP1.72
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-N-cyclopropyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The IUPAC name of (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-N-cyclopropyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 118866641) is (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-N-cyclopropyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.
What is the SMILES notation for (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-N-cyclopropyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The canonical SMILES for (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-N-cyclopropyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is C[C@]1(c2cc(N)ccc2F)N=C(N)S[C@@]2(C(=O)NC3CC3)C[C@H]21.
What is the InChIKey of (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-N-cyclopropyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The InChIKey is HHXQXYQVIIIDEO-MAZHCROVSA-N. The full InChI is InChI=1S/C16H19FN4OS/c1-15(10-6-8(18)2-5-11(10)17)12-7-16(12,23-14(19)21-15)13(22)20-9-3-4-9/h2,5-6,9,12H,3-4,7,18H2,1H3,(H2,19,21)(H,20,22)/t12-,15+,16-/m0/s1.
What are the key properties of (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-N-cyclopropyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-N-cyclopropyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-N-cyclopropyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is sourced from PubChem (CID 118866641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).